(2R)-2-amino-2-methylbutanedioic acid hydrochloride

• ChemBase ID: 160269
• Molecular Formular: C5H10ClNO4
• Molecular Mass: 183.5902
• Monoisotopic Mass: 183.02983549
• SMILES: C([C@](N)(C)C(=O)O)C(=O)O.Cl
• Canonical SMILES: OC(=O)C[C@](C(=O)O)(N)C.Cl
• InChI: InChI=1S/C5H9NO4.ClH/c1-5(6,4(9)10)2-3(7)8;/h2,6H2,1H3,(H,7,8)(H,9,10);1H/t5-;/m1./s1
• InChIKey: HZBBMHAVUNSUND-NUBCRITNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-2-methylbutanedioic acid hydrochloride
• IUPAC Traditional name: (2R)-2-amino-2-methylbutanedioic acid hydrochloride
• Synonyms: 2-Methyl-4-phenylaniline Hydrochloride; 4-Amino-3-methylbiphenyl Hydrochloride; 4-Phenyl-2-methylaniline Hydrochloride; 4-Amino-3-methylbiphenyl HydrochlorideSee A615000

Database IDs

• CAS Number: 3419-49-6
• PubChem SID: 162254404
• PubChem CID: 25177956

CALCULATED PROPERTIES

• Acid pKa: 1.8359116
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.4865923
• LogD (pH = 7.4): -5.1760864
• Log P: -3.0756679
• Molar Refractivity: 31.246 cm^3
• Polarizability: 12.69048 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Light Brown Crystalline Solid

DETAILS

Toronto Research Chemicals - A615010

Aromatic amine with carcinogenic and mutagenic properties.

REFERENCES

• El-Bayoumy, K., and Hecht, S.S.: J. Labelled Comp. Radiopharm., 18, 973 (1981)