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

• ChemBase ID: 270933
• Molecular Formular: C10H12ClNO4
• Molecular Mass: 245.65958
• Monoisotopic Mass: 245.04548555
• SMILES: C(C(=O)O)[C@@H](c1cc2c(OCO2)cc1)N.Cl
• Canonical SMILES: OC(=O)C[C@@H](c1ccc2c(c1)OCO2)N.Cl
• InChI: InChI=1S/C10H11NO4.ClH/c11-7(4-10(12)13)6-1-2-8-9(3-6)15-5-14-8;/h1-3,7H,4-5,11H2,(H,12,13);1H/t7-;/m0./s1
• InChIKey: LDMXUXCAMZBRKT-FJXQXJEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17977031
• PubChem SID: 164326843
• PubChem CID: 24832883

CALCULATED PROPERTIES

• Acid pKa: 3.1253514
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7670765
• LogD (pH = 7.4): -1.7673732
• Log P: -1.7660887
• Molar Refractivity: 50.7525 cm^3
• Polarizability: 20.408916 Å^3
• Polar Surface Area: 81.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): -1.69

Product Information

• Purity: 95%