2-(benzylamino)-3-methylbutanoic acid hydrochloride

• ChemBase ID: 258780
• Molecular Formular: C12H18ClNO2
• Molecular Mass: 243.72982
• Monoisotopic Mass: 243.1026065
• SMILES: N(C(C(=O)O)C(C)C)Cc1ccccc1.Cl
• Canonical SMILES: CC(C(C(=O)O)NCc1ccccc1)C.Cl
• InChI: InChI=1S/C12H17NO2.ClH/c1-9(2)11(12(14)15)13-8-10-6-4-3-5-7-10;/h3-7,9,11,13H,8H2,1-2H3,(H,14,15);1H
• InChIKey: GOIYSQCOMFAOII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylamino)-3-methylbutanoic acid hydrochloride
• IUPAC Traditional name: 2-(benzylamino)-3-methylbutanoic acid hydrochloride
• Synonyms: 2-(benzylamino)-3-methylbutanoic acid hydrochloride

Database IDs

• MDL Number: MFCD11798843
• PubChem SID: 164314690
• PubChem CID: 42935508

CALCULATED PROPERTIES

• Polarizability: 23.40993 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 2.2059808
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.005483276
• LogD (pH = 7.4): -0.0060016415
• Log P: -0.005377299
• Molar Refractivity: 58.8801 cm^3

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): -0.802

Product Information

• Purity: 95%