2-amino-4,4-dimethylpentanoic acid hydrochloride

• ChemBase ID: 241869
• Molecular Formular: C7H16ClNO2
• Molecular Mass: 181.66044
• Monoisotopic Mass: 181.08695644
• SMILES: C(=O)(C(CC(C)(C)C)N)O.Cl
• Canonical SMILES: NC(C(=O)O)CC(C)(C)C.Cl
• InChI: InChI=1S/C7H15NO2.ClH/c1-7(2,3)4-5(8)6(9)10;/h5H,4,8H2,1-3H3,(H,9,10);1H
• InChIKey: RCONRVSNXDHMHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4,4-dimethylpentanoic acid hydrochloride
• IUPAC Traditional name: neopentyl glycine hydrochloride
• Synonyms: 2-amino-4,4-dimethylpentanoic acid hydrochloride

Database IDs

• MDL Number: MFCD09033881
• PubChem SID: 164297779
• PubChem CID: 13817666

CALCULATED PROPERTIES

• Acid pKa: 2.845632
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2863789
• LogD (pH = 7.4): -1.2887183
• Log P: -1.2859194
• Molar Refractivity: 38.646 cm^3
• Polarizability: 15.66981 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 242 - 244°C
• Hydrophobicity(logP): -1.268

Product Information

• Purity: 95%