CS-1001987
Butalbital Impurity 1
Manufacturer: ChemScene
CAS Number: 17048-97-4
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Purity
98%
MDL No
None
Storage
Sealed in dry,2-8℃
Shipping
Room temperature in continental US; may vary elsewhere.
Molecular Formula
C₁₂H₁₈N₂O₃
Molecular Weight
238.28
Synonyms
None
SMILES
O=C1NC(=O)C(C(=O)N1)(CC(=C)C)CC(C)C
Tpsa
75.27
Logp
1.3511
H Acceptors
3
H Donors
2
Rotatable Bonds
4
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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: Sealed in dry,2-8℃
Shipping: Room temperature in continental US; may vary elsewhere.
Molecular Formula: C₁₂H₁₈N₂O₃
Molecular Weight: 238.28
Synonyms: None
SMILES: O=C1NC(=O)C(C(=O)N1)(CC(=C)C)CC(C)C
Tpsa: 75.27
Logp: 1.3511
H Acceptors: 3
H Donors: 2
Rotatable Bonds: 4
Purity:
98%
MDL No:
None
Storage:
Sealed in dry,2-8℃
Shipping:
Room temperature in continental US; may vary elsewhere.
Molecular Formula:
C₁₂H₁₈N₂O₃
Molecular Weight:
238.28
Synonyms:
None
SMILES:
O=C1NC(=O)C(C(=O)N1)(CC(=C)C)CC(C)C
Tpsa:
75.27
Logp:
1.3511
H Acceptors:
3
H Donors:
2
Rotatable Bonds:
4
Purity: ≥95%
MDL No: None
Storage: Sealed in dry,2-8℃
Shipping: Room temperature in continental US; may vary elsewhere.
Molecular Formula: C₃₀H₂₂O₆
Molecular Weight: 478.49
Synonyms: None
SMILES: O=C1C=2C(O)=CC=CC2C(C3=CC(=CC(O)=C13)C)C4C=5C=CC=C(O)C5C(=O)C6=C(O)C=C(C=C64)C
Tpsa: 115.06
Logp: 5.17864
H Acceptors: 6
H Donors: 4
Rotatable Bonds: 1
Purity:
≥95%
MDL No:
None
Storage:
Sealed in dry,2-8℃
Shipping:
Room temperature in continental US; may vary elsewhere.
Molecular Formula:
C₃₀H₂₂O₆
Molecular Weight:
478.49
Synonyms:
None
SMILES:
O=C1C=2C(O)=CC=CC2C(C3=CC(=CC(O)=C13)C)C4C=5C=CC=C(O)C5C(=O)C6=C(O)C=C(C=C64)C
Tpsa:
115.06
Logp:
5.17864
H Acceptors:
6
H Donors:
4
Rotatable Bonds:
1
Purity: 98%
MDL No: None
Storage: Sealed in dry,2-8℃
Shipping: Room temperature in continental US; may vary elsewhere.
Molecular Formula: C₂₅H₃₁N₅O₉S
Molecular Weight: 577.61
Synonyms: None
SMILES: [C@@H](NC([C@H](NC(=O)N1C(=O)C(=O)N(CC)CC1)C2=CC=CC=C2)=O)(C(O)=O)[C@@]3(N(C(C)=O)[C@@H](C(O)=O)C(C)(C)S3)[H]
Tpsa: 193.73
Logp: -0.1494
H Acceptors: 8
H Donors: 4
Rotatable Bonds: 8
Purity:
98%
MDL No:
None
Storage:
Sealed in dry,2-8℃
Shipping:
Room temperature in continental US; may vary elsewhere.
Molecular Formula:
C₂₅H₃₁N₅O₉S
Molecular Weight:
577.61
Synonyms:
None
SMILES:
[C@@H](NC([C@H](NC(=O)N1C(=O)C(=O)N(CC)CC1)C2=CC=CC=C2)=O)(C(O)=O)[C@@]3(N(C(C)=O)[C@@H](C(O)=O)C(C)(C)S3)[H]
Tpsa:
193.73
Logp:
-0.1494
H Acceptors:
8
H Donors:
4
Rotatable Bonds:
8
Purity: 98%
MDL No: None
Storage: Sealed in dry,2-8℃
Shipping: Room temperature in continental US; may vary elsewhere.
Molecular Formula: C₂₀H₁₇BrN₆O₂
Molecular Weight: 453.29
Synonyms: None
SMILES: N#CC1=CC=C(C=C1)NC=2N=C(OC=3C(=CC(=CC3C)C(=O)N)C)C(Br)=C(N2)N
Tpsa: 139.94
Logp: 3.94462
H Acceptors: 7
H Donors: 3
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:
C₂₀H₁₇BrN₆O₂
Molecular Weight:
453.29
Synonyms:
None
SMILES:
N#CC1=CC=C(C=C1)NC=2N=C(OC=3C(=CC(=CC3C)C(=O)N)C)C(Br)=C(N2)N
Tpsa:
139.94
Logp:
3.94462
H Acceptors:
7
H Donors:
3
Rotatable Bonds:
5