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

• ChemBase ID: 809202
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: [C@@H](C(=O)O)(c1cc2c(OCO2)cc1)N
• Canonical SMILES: OC(=O)[C@H](c1ccc2c(c1)OCO2)N
• InChI: InChI=1S/C9H9NO4/c10-8(9(11)12)5-1-2-6-7(3-5)14-4-13-6/h1-3,8H,4,10H2,(H,11,12)/t8-/m0/s1
• InChIKey: VFERSVITJKMHLM-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-2-(2H-1,3-benzodioxol-5-yl)acetic acid
• IUPAC Traditional name: (S)-amino(2H-1,3-benzodioxol-5-yl)acetic acid
• Synonyms: (S)-AMINO-BENZO[1,3]DIOXOL-5-YL-ACETIC ACID

Database IDs

• CAS Number: 250666-02-5

CALCULATED PROPERTIES

• Acid pKa: 1.2939125
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.85038
• LogD (pH = 7.4): -1.867954
• Log P: -1.8502715
• Molar Refractivity: 46.1282 cm^3
• Polarizability: 18.581963 Å^3
• Polar Surface Area: 81.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%