3-amino-3-(2H-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid hydrochloride

• ChemBase ID: 101837
• Molecular Formular: C12H16ClNO4
• Molecular Mass: 273.71274
• Monoisotopic Mass: 273.07678568
• SMILES: C(C(c1cc2c(OCO2)cc1)N)(C(=O)O)(C)C.Cl
• Canonical SMILES: OC(=O)C(C(c1ccc2c(c1)OCO2)N)(C)C.Cl
• InChI: InChI=1S/C12H15NO4.ClH/c1-12(2,11(14)15)10(13)7-3-4-8-9(5-7)17-6-16-8;/h3-5,10H,6,13H2,1-2H3,(H,14,15);1H
• InChIKey: RXDPOTBVTLLDMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(2H-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid hydrochloride
• IUPAC Traditional name: 3-amino-3-(2H-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid hydrochloride
• Synonyms: 3-amino-3-(1,3-benzodioxol-5-yl)-2,2-dimethylpropionic acid hydrochloride

Database IDs

• CAS Number: 944450-98-0
• MDL Number: MFCD11109335
• PubChem SID: 162087993
• PubChem CID: 43811070

CALCULATED PROPERTIES

• Acid pKa: 3.2476122
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.66856164
• LogD (pH = 7.4): -0.6679703
• Log P: -0.6671598
• Molar Refractivity: 59.828 cm^3
• Polarizability: 24.068338 Å^3
• Polar Surface Area: 81.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true