5-amino-2,2-dimethylpentanoic acid hydrochloride

• ChemBase ID: 243669
• Molecular Formular: C7H16ClNO2
• Molecular Mass: 181.66044
• Monoisotopic Mass: 181.08695644
• SMILES: C(=O)(C(CCCN)(C)C)O.Cl
• Canonical SMILES: NCCCC(C(=O)O)(C)C.Cl
• InChI: InChI=1S/C7H15NO2.ClH/c1-7(2,6(9)10)4-3-5-8;/h3-5,8H2,1-2H3,(H,9,10);1H
• InChIKey: FWJLHDZVYWTOSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2,2-dimethylpentanoic acid hydrochloride
• IUPAC Traditional name: 5-amino-2,2-dimethylpentanoic acid hydrochloride
• Synonyms: 5-amino-2,2-dimethylpentanoic acid hydrochloride

Database IDs

• MDL Number: MFCD22578728
• PubChem SID: 164299579
• PubChem CID: 71757312

CALCULATED PROPERTIES

• Acid pKa: 4.6938443
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3922808
• LogD (pH = 7.4): -1.3419231
• Log P: -1.3426049
• Molar Refractivity: 39.1343 cm^3
• Polarizability: 15.66981 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.056

Product Information

• Purity: 95%