2-(tert-butylamino)acetic acid hydrochloride

• ChemBase ID: 263655
• Molecular Formular: C6H14ClNO2
• Molecular Mass: 167.63386
• Monoisotopic Mass: 167.07130637
• SMILES: C(=O)(CNC(C)(C)C)O.Cl
• Canonical SMILES: OC(=O)CNC(C)(C)C.Cl
• InChI: InChI=1S/C6H13NO2.ClH/c1-6(2,3)7-4-5(8)9;/h7H,4H2,1-3H3,(H,8,9);1H
• InChIKey: QORBVLNEGUIPND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(tert-butylamino)acetic acid hydrochloride
• IUPAC Traditional name: T-butylglycine hydrochloride
• Synonyms: 2-(tert-butylamino)acetic acid hydrochloride

Database IDs

• MDL Number: MFCD03788441
• PubChem SID: 164319565
• PubChem CID: 17748195

CALCULATED PROPERTIES

• Acid pKa: 2.3720558
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1324916
• LogD (pH = 7.4): -2.1324716
• Log P: -2.1323147
• Molar Refractivity: 34.5836 cm^3
• Polarizability: 13.835553 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): -1.887

Product Information

• Purity: 95%