4-aminobutanamide hydrochloride

• ChemBase ID: 159891
• Molecular Formular: C4H11ClN2O
• Molecular Mass: 138.59594
• Monoisotopic Mass: 138.05599066
• SMILES: NCCCC(=O)N.Cl
• Canonical SMILES: NCCCC(=O)N.Cl
• InChI: InChI=1S/C4H10N2O.ClH/c5-3-1-2-4(6)7;/h1-3,5H2,(H2,6,7);1H
• InChIKey: MVEPJLNIXKEKMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-aminobutanamide hydrochloride
• IUPAC Traditional name: butanamide, 4-amino- (9CI) hydrochloride
• Synonyms: 4-Aminobutanamide Monohydrochloride; Gabamide Hydrochloride; 4-Aminobutyramide Hydrochloride; 4-aminobutanamide hydrochloride

Database IDs

• CAS Number: 13031-62-4
• MDL Number: MFCD00792526
• PubChem SID: 162254026
• PubChem CID: 3014709

CALCULATED PROPERTIES

• Acid pKa: 16.868174
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.447001
• LogD (pH = 7.4): -3.8868928
• Log P: -1.4287442
• Molar Refractivity: 27.28 cm^3
• Polarizability: 10.84336 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: Off-White Solid
• Melting Point: 130-132°C; 134 - 136°C
• Hydrophobicity(logP): -1.237

Safety Information

• Storage Condition: Hygroscopic, Refrigerator, Under Inert Atmosphere

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - A603001

Inhibitor of enzyme.

REFERENCES

• Rauls, D.O., et al.: J. Med. Chem., 22, 81 (1979)