4-Imidazolyl-3-amino-2-butanone
Basic information
- CAS
24579-23-5- Standard SMILES
CC(=O)C(N)Cc1cnc[nH]1- InChIKey
BLKFEXKSMJLHDD-UHFFFAOYSA-N- Molecular formula
- C7H11N3O
- Average molar mass
- 153.18 g/mol
- Monoisotopic mass
- 153.09021198
Overview
specific inhibitor of histidine decarboxylase; RN given refers to parent cpd
Names & identifiers
- Preferred name
- 4-Imidazolyl-3-amino-2-butanone
- IUPAC
- 3-amino-4-(1H-imidazol-5-yl)butan-2-one
- English name
- 3-Amino-4-(1H-imidazol-4-yl)-butan-2-one 2HCl
- Molecular formula
- C7H11N3O
- Molecular weight
- 153.18
Names & synonyms
24579-23-5Mcn-A-12934-Imidazolyl-3-amino-2-butanone3-Amino-4-(1H-imidazol-4-yl)-2-butanoneRefChem:994283-amino-4-(1h-imidazol-5-yl)butan-2-oneSCHEMBL6338009CHEMBL1191096SCHEMBL13609239DTXSID50947451AKOS0159056704-(4-imidazolyl)-3-amino-2-butanone
Show more names
2-Butanone, 3-amino-4-(1H-imidazol-5-yl)-3-Amino-4-(1H-imidazol-4-yl)-butan-2-one 2HCl
3-amino-4-(1H-imidazol-4-yl)-butan-2-one
Database identifiers
- CAS
24579-23-5- PubChem CID
- 193603
- DTXSID
DTXSID50947451- ChEMBL
CHEMBL1191096
Properties
Computed structural properties
- XLogP
- -0.8
- Topological polar surface area
- 71.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 149
Physicochemical properties
- Boiling point
- 373.217 · 373.217±32.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.197 · 1.197±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 14.151 · 14.151±0.10(predicted)
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Compound notes
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