methyl 2-amino-3-methylpentanoate hydrochloride

• ChemBase ID: 233156
• Molecular Formular: C7H16ClNO2
• Molecular Mass: 181.66044
• Monoisotopic Mass: 181.08695644
• SMILES: C(=O)(C(N)C(CC)C)OC.Cl
• Canonical SMILES: CCC(C(C(=O)OC)N)C.Cl
• InChI: InChI=1S/C7H15NO2.ClH/c1-4-5(2)6(8)7(9)10-3;/h5-6H,4,8H2,1-3H3;1H
• InChIKey: GGTBEWGOPAFTTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-3-methylpentanoate hydrochloride
• IUPAC Traditional name: methyl 2-amino-3-methylpentanoate hydrochloride
• Synonyms: methyl 2-amino-3-methylpentanoate hydrochloride

Database IDs

• CAS Number: 2577-46-0
• MDL Number: MFCD06671630
• PubChem SID: 164289066
• PubChem CID: 12890356

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0398047
• LogD (pH = 7.4): 0.5620186
• Log P: 0.89924663
• Molar Refractivity: 38.863 cm^3
• Polarizability: 15.9186325 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 1.238

Product Information

• Purity: 95%
• Salt Data: HCl