methyl 2-aminopentanoate hydrochloride

• ChemBase ID: 55733
• Molecular Formular: C6H14ClNO2
• Molecular Mass: 167.63386
• Monoisotopic Mass: 167.07130637
• SMILES: C(=O)(C(N)CCC)OC.Cl
• Canonical SMILES: CCCC(C(=O)OC)N.Cl
• InChI: InChI=1S/C6H13NO2.ClH/c1-3-4-5(7)6(8)9-2;/h5H,3-4,7H2,1-2H3;1H
• InChIKey: IODNYRVZHKRFIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-aminopentanoate hydrochloride
• IUPAC Traditional name: methyl 2-aminopentanoate hydrochloride
• Synonyms: Methyl norvalinate hydrochloride; methyl 2-aminopentanoate hydrochloride

Database IDs

• CAS Number: 56558-30-6
• MDL Number: MFCD01632063
• PubChem SID: 162060496
• PubChem CID: 22492254

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3391312
• LogD (pH = 7.4): 0.23428927
• Log P: 0.5342738
• Molar Refractivity: 34.3914 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: 108 - 110°C
• Hydrophobicity(logP): 0.619

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%