3-[(propan-2-yl)amino]propanoic acid hydrochloride

• ChemBase ID: 253624
• Molecular Formular: C6H14ClNO2
• Molecular Mass: 167.63386
• Monoisotopic Mass: 167.07130637
• SMILES: C(=O)(CCNC(C)C)O.Cl
• Canonical SMILES: CC(NCCC(=O)O)C.Cl
• InChI: InChI=1S/C6H13NO2.ClH/c1-5(2)7-4-3-6(8)9;/h5,7H,3-4H2,1-2H3,(H,8,9);1H
• InChIKey: POJNXQNJAZSORH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09373416
• PubChem SID: 164309534
• PubChem CID: 17567358

CALCULATED PROPERTIES

• Acid pKa: 4.117515
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1903496
• LogD (pH = 7.4): -2.1763012
• Log P: -2.1763659
• Molar Refractivity: 34.6448 cm^3
• Polarizability: 13.835553 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): -2.001

Product Information

• Purity: 95%
• Salt Data: HCl