3-amino-2,2,3-trimethylbutanoic acid hydrochloride

• ChemBase ID: 278825
• Molecular Formular: C7H16ClNO2
• Molecular Mass: 181.66044
• Monoisotopic Mass: 181.08695644
• SMILES: C(C(=O)O)(C(N)(C)C)(C)C.Cl
• Canonical SMILES: OC(=O)C(C(N)(C)C)(C)C.Cl
• InChI: InChI=1S/C7H15NO2.ClH/c1-6(2,5(9)10)7(3,4)8;/h8H2,1-4H3,(H,9,10);1H
• InChIKey: RORUWKHRAYSVLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20233532
• PubChem SID: 164334735
• PubChem CID: 53536968

CALCULATED PROPERTIES

• Acid pKa: 4.3549747
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4016383
• LogD (pH = 7.4): -1.3773153
• Log P: -1.3775133
• Molar Refractivity: 38.8353 cm^3
• Polarizability: 15.66981 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.727

Product Information

• Purity: 95%