3-amino-2,2-dimethylpropanoic acid hydrochloride

• ChemBase ID: 243611
• Molecular Formular: C5H12ClNO2
• Molecular Mass: 153.60728
• Monoisotopic Mass: 153.05565631
• SMILES: C(C(=O)O)(CN)(C)C.Cl
• Canonical SMILES: NCC(C(=O)O)(C)C.Cl
• InChI: InChI=1S/C5H11NO2.ClH/c1-5(2,3-6)4(7)8;/h3,6H2,1-2H3,(H,7,8);1H
• InChIKey: YYVSXUAJMARYHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2,2-dimethylpropanoic acid hydrochloride
• IUPAC Traditional name: 3-amino-2,2-dimethylpropanoic acid hydrochloride
• Synonyms: 3-amino-2,2-dimethylpropanoic acid hydrochloride

Database IDs

• MDL Number: MFCD11858331
• PubChem SID: 164299521
• PubChem CID: 53407724

CALCULATED PROPERTIES

• Acid pKa: 4.2280564
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.092632
• LogD (pH = 7.4): -2.0746164
• Log P: -2.0747137
• Molar Refractivity: 29.7783 cm^3
• Polarizability: 12.004493 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.435

Product Information

• Purity: 95%