CS-0255293
(R)-8-(3-Aminopiperidin-1-yl)-7-(but-2-yn-1-yl)-3-methyl-3,7-dihydro-1H-purine-2,6-dione Linagliptin Impurity
Manufacturer: ChemScene
CAS Number: 1791405-13-4
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Purity
98%
MDL No
None
Storage
4°C, protect from light
Shipping
Room temperature in continental US; may vary elsewhere.
Molecular Formula
C₁₅H₂₀N₆O₂
Molecular Weight
316.36
Synonyms
None
SMILES
O=C(N1)N(C)C2=C(N(CC#CC)C(N3C[C@H](N)CCC3)=N2)C1=O
Tpsa
101.94
Logp
-0.6259
H Acceptors
7
H Donors
2
Rotatable Bonds
2
SAFETY INFORMATION
ghsPictogramUrl
https://dev-s3.chemscene.com/web-image/physicalization/irritant.svg
Pictograms
Signal Word
Warning
UN Number
N/A
Class
N/A
Packing Group
N/A
Hazard Statements
Precautionary Statements
P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
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Purity: 98%
MDL No: None
Storage: 4°C, protect from light
Shipping: Room temperature in continental US; may vary elsewhere.
Molecular Formula: C₁₅H₂₀N₆O₂
Molecular Weight: 316.36
Synonyms: None
SMILES: O=C(N1)N(C)C2=C(N(CC#CC)C(N3C[C@H](N)CCC3)=N2)C1=O
Tpsa: 101.94
Logp: -0.6259
H Acceptors: 7
H Donors: 2
Rotatable Bonds: 2
Purity:
98%
MDL No:
None
Storage:
4°C, protect from light
Shipping:
Room temperature in continental US; may vary elsewhere.
Molecular Formula:
C₁₅H₂₀N₆O₂
Molecular Weight:
316.36
Synonyms:
None
SMILES:
O=C(N1)N(C)C2=C(N(CC#CC)C(N3C[C@H](N)CCC3)=N2)C1=O
Tpsa:
101.94
Logp:
-0.6259
H Acceptors:
7
H Donors:
2
Rotatable Bonds:
2
Purity: 97%
MDL No: None
Storage: 4°C
Shipping: Room temperature in continental US; may vary elsewhere.
Molecular Formula: C₂₇H₂₇F₃N₈O₃
Molecular Weight: 568.55
Synonyms: (R)-N-(1-(7-(but-2-yn-1-yl)-3-methyl-1-((4-methylquinazolin-2-yl)methyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)piperidin-3-yl)-2,2,2-trifluoroacetamide
SMILES: CC#CCN1C2=C(N(C(N(C2=O)CC3=NC4=C(C=CC=C4)C(C)=N3)=O)C)N=C1N5C[C@@H](CCC5)NC(C(F)(F)F)=O
Tpsa: 119.94
Logp: 1.86722
H Acceptors: 10
H Donors: 1
Rotatable Bonds: 5
Purity:
97%
MDL No:
None
Storage:
4°C
Shipping:
Room temperature in continental US; may vary elsewhere.
Molecular Formula:
C₂₇H₂₇F₃N₈O₃
Molecular Weight:
568.55
Synonyms:
(R)-N-(1-(7-(but-2-yn-1-yl)-3-methyl-1-((4-methylquinazolin-2-yl)methyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)piperidin-3-yl)-2,2,2-trifluoroacetamide
SMILES:
CC#CCN1C2=C(N(C(N(C2=O)CC3=NC4=C(C=CC=C4)C(C)=N3)=O)C)N=C1N5C[C@@H](CCC5)NC(C(F)(F)F)=O
Tpsa:
119.94
Logp:
1.86722
H Acceptors:
10
H Donors:
1
Rotatable Bonds:
5
Purity: 98%
MDL No: None
Storage: Sealed in dry,2-8℃
Shipping: Room temperature in continental US; may vary elsewhere.
Molecular Formula: C₂₇H₃₀N₈O₃
Molecular Weight: 514.58
Synonyms: tert-butyl (R)-(1-(7-(but-2-yn-1-yl)-3-methyl-2-((4-methylquinazolin-2-yl)methoxy)-6-oxo-6,7-dihydro-3H-purin-8-yl)piperidin-3-yl)carbamate
SMILES: CC#CCN1C2=C(N(C(N(C2=O)CC3=NC4=C(C=CC=C4)C(C)=N3)=O)C)N=C1N5C[C@@H](CCC5)NC(C)=O
Tpsa: 119.94
Logp: 1.32482
H Acceptors: 10
H Donors: 1
Rotatable Bonds: 5
Purity:
98%
MDL No:
None
Storage:
Sealed in dry,2-8℃
Shipping:
Room temperature in continental US; may vary elsewhere.
Molecular Formula:
C₂₇H₃₀N₈O₃
Molecular Weight:
514.58
Synonyms:
tert-butyl (R)-(1-(7-(but-2-yn-1-yl)-3-methyl-2-((4-methylquinazolin-2-yl)methoxy)-6-oxo-6,7-dihydro-3H-purin-8-yl)piperidin-3-yl)carbamate
SMILES:
CC#CCN1C2=C(N(C(N(C2=O)CC3=NC4=C(C=CC=C4)C(C)=N3)=O)C)N=C1N5C[C@@H](CCC5)NC(C)=O
Tpsa:
119.94
Logp:
1.32482
H Acceptors:
10
H Donors:
1
Rotatable Bonds:
5
Purity: 97%
MDL No: None
Storage: 4°C, protect from light
Shipping: Room temperature in continental US; may vary elsewhere.
Molecular Formula: C₂₅H₂₈N₈O₂
Molecular Weight: 472.54
Synonyms: (S)-8-(3-aminopiperidin-1-yl)-7-(but-2-yn-1-yl)-3-methyl-1-((4-methylquinazolin-2-yl)methyl)-3,7-dihydro-1H-purine-2,6-dione
SMILES: CC#CCN1C2=C(N(C(N(C2=O)CC3=NC4=C(C=CC=C4)C(C)=N3)=O)C)N=C1N5C[C@H](CCC5)N
Tpsa: 116.86
Logp: 1.14742
H Acceptors: 10
H Donors: 1
Rotatable Bonds: 4
Purity:
97%
MDL No:
None
Storage:
4°C, protect from light
Shipping:
Room temperature in continental US; may vary elsewhere.
Molecular Formula:
C₂₅H₂₈N₈O₂
Molecular Weight:
472.54
Synonyms:
(S)-8-(3-aminopiperidin-1-yl)-7-(but-2-yn-1-yl)-3-methyl-1-((4-methylquinazolin-2-yl)methyl)-3,7-dihydro-1H-purine-2,6-dione
SMILES:
CC#CCN1C2=C(N(C(N(C2=O)CC3=NC4=C(C=CC=C4)C(C)=N3)=O)C)N=C1N5C[C@H](CCC5)N
Tpsa:
116.86
Logp:
1.14742
H Acceptors:
10
H Donors:
1
Rotatable Bonds:
4