3-amino-N-(3-hydroxybutyl)propanamide hydrochloride

• ChemBase ID: 49491
• Molecular Formular: C7H17ClN2O2
• Molecular Mass: 196.67508
• Monoisotopic Mass: 196.09785547
• SMILES: C(=O)(CCN)NCCC(O)C.Cl
• Canonical SMILES: NCCC(=O)NCCC(O)C.Cl
• InChI: InChI=1S/C7H16N2O2.ClH/c1-6(10)3-5-9-7(11)2-4-8;/h6,10H,2-5,8H2,1H3,(H,9,11);1H
• InChIKey: VIFOTEPICXSEKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(3-hydroxybutyl)propanamide hydrochloride
• IUPAC Traditional name: 3-amino-N-(3-hydroxybutyl)propanamide hydrochloride
• Synonyms: 3-Amino-N-(3-hydroxybutyl)propanamide hydrochloride

Database IDs

• MDL Number: MFCD13562495
• PubChem SID: 162054254
• PubChem CID: 55280500

CALCULATED PROPERTIES

• Acid pKa: 15.504517
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.6414003
• LogD (pH = 7.4): -3.418851
• Log P: -1.7072966
• Molar Refractivity: 42.9982 cm^3
• Polarizability: 16.996344 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false