2-[(3-methylbutyl)amino]propanoic acid hydrochloride

• ChemBase ID: 259787
• Molecular Formular: C8H18ClNO2
• Molecular Mass: 195.68702
• Monoisotopic Mass: 195.1026065
• SMILES: C(=O)(C(NCCC(C)C)C)O.Cl
• Canonical SMILES: CC(C(=O)O)NCCC(C)C.Cl
• InChI: InChI=1S/C8H17NO2.ClH/c1-6(2)4-5-9-7(3)8(10)11;/h6-7,9H,4-5H2,1-3H3,(H,10,11);1H
• InChIKey: BETKPZYGYCMUKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-methylbutyl)amino]propanoic acid hydrochloride
• IUPAC Traditional name: 2-[(3-methylbutyl)amino]propanoic acid hydrochloride
• Synonyms: 2-[(3-methylbutyl)amino]propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD12197034
• PubChem SID: 164315697
• PubChem CID: 45791452

CALCULATED PROPERTIES

• Acid pKa: 2.4666164
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0068334
• LogD (pH = 7.4): -1.006718
• Log P: -1.0065938
• Molar Refractivity: 43.6941 cm^3
• Polarizability: 17.506392 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): -0.382

Product Information

• Purity: 95%