4-[(3-methylbutyl)amino]butanoic acid hydrochloride

• ChemBase ID: 243726
• Molecular Formular: C9H20ClNO2
• Molecular Mass: 209.7136
• Monoisotopic Mass: 209.11825657
• SMILES: C(=O)(O)CCCNCCC(C)C.Cl
• Canonical SMILES: CC(CCNCCCC(=O)O)C.Cl
• InChI: InChI=1S/C9H19NO2.ClH/c1-8(2)5-7-10-6-3-4-9(11)12;/h8,10H,3-7H2,1-2H3,(H,11,12);1H
• InChIKey: HSTWZURGTSBZRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-methylbutyl)amino]butanoic acid hydrochloride
• IUPAC Traditional name: 4-[(3-methylbutyl)amino]butanoic acid hydrochloride
• Synonyms: 4-[(3-methylbutyl)amino]butanoic acid hydrochloride

Database IDs

• MDL Number: MFCD22578737
• PubChem SID: 164299636
• PubChem CID: 71757328

CALCULATED PROPERTIES

• Acid pKa: 4.8341246
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1189151
• LogD (pH = 7.4): -1.0507776
• Log P: -1.0504951
• Molar Refractivity: 48.6546 cm^3
• Polarizability: 19.344717 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.517

Product Information

• Purity: 95%