3-methyl-2-(methylamino)pentanoic acid hydrochloride

• ChemBase ID: 244028
• Molecular Formular: C7H16ClNO2
• Molecular Mass: 181.66044
• Monoisotopic Mass: 181.08695644
• SMILES: C(=O)(C(NC)C(CC)C)O.Cl
• Canonical SMILES: CCC(C(C(=O)O)NC)C.Cl
• InChI: InChI=1S/C7H15NO2.ClH/c1-4-5(2)6(8-3)7(9)10;/h5-6,8H,4H2,1-3H3,(H,9,10);1H
• InChIKey: MMBGZHHBWVCZFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-(methylamino)pentanoic acid hydrochloride
• IUPAC Traditional name: 3-methyl-2-(methylamino)pentanoic acid hydrochloride
• Synonyms: 3-methyl-2-(methylamino)pentanoic acid hydrochloride

Database IDs

• MDL Number: MFCD00830744
• PubChem SID: 164299938
• PubChem CID: 2818108

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): -1.2856939
• LogD (pH = 7.4): -1.2855916
• Log P: -1.2854822
• Molar Refractivity: 38.8685 cm^3
• Polarizability: 15.66981 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 2.4126186
• H Acceptors: 3

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): -1.001

Product Information

• Purity: 95%