propan-2-yl 3-aminopropanoate hydrochloride

• ChemBase ID: 251618
• Molecular Formular: C6H14ClNO2
• Molecular Mass: 167.63386
• Monoisotopic Mass: 167.07130637
• SMILES: C(=O)(CCN)OC(C)C.Cl
• Canonical SMILES: NCCC(=O)OC(C)C.Cl
• InChI: InChI=1S/C6H13NO2.ClH/c1-5(2)9-6(8)3-4-7;/h5H,3-4,7H2,1-2H3;1H
• InChIKey: ZFJJVRUMTOXLAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 3-aminopropanoate hydrochloride
• IUPAC Traditional name: isopropyl 3-aminopropanoate hydrochloride
• Synonyms: isopropyl 3-aminopropanoate hydrochloride

Database IDs

• CAS Number: 39825-36-0
• MDL Number: MFCD08457600
• PubChem SID: 164307528
• PubChem CID: 42920716

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.954426
• LogD (pH = 7.4): -1.8572127
• Log P: 0.008814215
• Molar Refractivity: 34.6393 cm^3
• Polarizability: 14.082125 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 0.659

Product Information

• Purity: 95%
• Salt Data: HCl