2-amino-2-(2,5-dimethylphenyl)acetic acid hydrochloride

• ChemBase ID: 811740
• Molecular Formular: C10H14ClNO2
• Molecular Mass: 215.67666
• Monoisotopic Mass: 215.07130637
• SMILES: Cl.C(C(=O)O)(c1c(ccc(c1)C)C)N
• Canonical SMILES: Cc1ccc(cc1C(C(=O)O)N)C.Cl
• InChI: InChI=1S/C10H13NO2.ClH/c1-6-3-4-7(2)8(5-6)9(11)10(12)13;/h3-5,9H,11H2,1-2H3,(H,12,13);1H
• InChIKey: KLPVDKNMMUWTDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(2,5-dimethylphenyl)acetic acid hydrochloride
• IUPAC Traditional name: amino(2,5-dimethylphenyl)acetic acid hydrochloride
• Synonyms: 2-AMINO-2-(2,5-DIMETHYLPHENYL)ACETIC ACID HYDROCHLORIDE

Database IDs

• CAS Number: 1135916-78-7

CALCULATED PROPERTIES

• Acid pKa: 2.4744446
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.44428426
• LogD (pH = 7.4): -0.45688277
• Log P: -0.444414
• Molar Refractivity: 50.4437 cm^3
• Polarizability: 19.570055 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%