2-(methylamino)pentanoic acid hydrochloride

• ChemBase ID: 72257
• Molecular Formular: C6H14ClNO2
• Molecular Mass: 167.63386
• Monoisotopic Mass: 167.07130637
• SMILES: C(=O)(C(NC)CCC)O.Cl
• Canonical SMILES: CCCC(C(=O)O)NC.Cl
• InChI: InChI=1S/C6H13NO2.ClH/c1-3-4-5(7-2)6(8)9;/h5,7H,3-4H2,1-2H3,(H,8,9);1H
• InChIKey: IGDWHEIQMSBEEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)pentanoic acid hydrochloride
• IUPAC Traditional name: 2-(methylamino)pentanoic acid hydrochloride
• Synonyms: N-Methylnorvaline hydrochloride

Database IDs

• CAS Number: 19653-78-2
• MDL Number: MFCD02094305
• PubChem SID: 162037342
• PubChem CID: 71299251

CALCULATED PROPERTIES

• Acid pKa: 2.3515837
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6505893
• LogD (pH = 7.4): -1.6506037
• Log P: -1.6504215
• Molar Refractivity: 34.3969 cm^3
• Polarizability: 13.835553 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT