AI57891
865233-35-8 | (3S)-3-(4-Hydroxyphenyl)-4-hexynoic acid
Manufacturer: A2B Chem
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CatalogNumber
AI57891
ChemicalName
(3S)-3-(4-Hydroxyphenyl)-4-hexynoic acid
CasNumber
865233-35-8
MolecularFormula
C12H12O3
MolecularWeight
204.2219
MdlNumber
MFCD23106483
Smiles
CC#C[C@H](c1ccc(cc1)O)CC(=O)O
Complexity
276
Covalently-bondedUnitCount
1
DefinedAtomStereocenterCount
1
HeavyAtomCount
15
HydrogenBondAcceptorCount
3
HydrogenBondDonorCount
2
RotatableBondCount
3
Xlogp3
1.9
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CatalogNumber: AI57891
ChemicalName: (3S)-3-(4-Hydroxyphenyl)-4-hexynoic acid
CasNumber: 865233-35-8
MolecularFormula: C12H12O3
MolecularWeight: 204.2219
MdlNumber: MFCD23106483
Smiles: CC#C[C@H](c1ccc(cc1)O)CC(=O)O
Complexity: 276
Covalently-bondedUnitCount: 1
DefinedAtomStereocenterCount: 1
HeavyAtomCount: 15
HydrogenBondAcceptorCount: 3
HydrogenBondDonorCount: 2
RotatableBondCount: 3
Xlogp3: 1.9
CatalogNumber:
AI57891
ChemicalName:
(3S)-3-(4-Hydroxyphenyl)-4-hexynoic acid
CasNumber:
865233-35-8
MolecularFormula:
C12H12O3
MolecularWeight:
204.2219
MdlNumber:
MFCD23106483
Smiles:
CC#C[C@H](c1ccc(cc1)O)CC(=O)O
Complexity:
276
Covalently-bondedUnitCount:
1
DefinedAtomStereocenterCount:
1
HeavyAtomCount:
15
HydrogenBondAcceptorCount:
3
HydrogenBondDonorCount:
2
RotatableBondCount:
3
Xlogp3:
1.9
CatalogNumber: AI57892
ChemicalName: 1-(Pyrazin-2-yl)urea
CasNumber: 86525-14-6
MolecularFormula: C5H6N4O
MolecularWeight: 138.1273
MdlNumber: MFCD15146233
Smiles: NC(=O)Nc1cnccn1
Complexity: 127
Covalently-bondedUnitCount: 1
DefinedAtomStereocenterCount: __
HeavyAtomCount: 10
HydrogenBondAcceptorCount: 3
HydrogenBondDonorCount: 2
RotatableBondCount: 1
Xlogp3: -0.6
CatalogNumber:
AI57892
ChemicalName:
1-(Pyrazin-2-yl)urea
CasNumber:
86525-14-6
MolecularFormula:
C5H6N4O
MolecularWeight:
138.1273
MdlNumber:
MFCD15146233
Smiles:
NC(=O)Nc1cnccn1
Complexity:
127
Covalently-bondedUnitCount:
1
DefinedAtomStereocenterCount:
__
HeavyAtomCount:
10
HydrogenBondAcceptorCount:
3
HydrogenBondDonorCount:
2
RotatableBondCount:
1
Xlogp3:
-0.6
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: COc1cc(C(C)C)c(cc1I)OS(=O)(=O)c1ccc(cc1)C
Complexity: __
Covalently-bondedUnitCount: __
DefinedAtomStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: __
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
COc1cc(C(C)C)c(cc1I)OS(=O)(=O)c1ccc(cc1)C
Complexity:
__
Covalently-bondedUnitCount:
__
DefinedAtomStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
__
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: Brc1cccc(c1)CN1CCN(CC1)C(=O)OC(C)(C)C
Complexity: 349
Covalently-bondedUnitCount: __
DefinedAtomStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: 3.1
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
Brc1cccc(c1)CN1CCN(CC1)C(=O)OC(C)(C)C
Complexity:
349
Covalently-bondedUnitCount:
__
DefinedAtomStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
3.1