7-amino-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

• ChemBase ID: 235087
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: c1(c2c(cc(c1)N)OCCO2)C(=O)O
• Canonical SMILES: Nc1cc2OCCOc2c(c1)C(=O)O
• InChI: InChI=1S/C9H9NO4/c10-5-3-6(9(11)12)8-7(4-5)13-1-2-14-8/h3-4H,1-2,10H2,(H,11,12)
• InChIKey: FSRYNXDRMYDGKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
• IUPAC Traditional name: 7-amino-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
• Synonyms: 7-amino-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

Database IDs

• MDL Number: MFCD17276600
• PubChem SID: 164290997
• PubChem CID: 20544752

CALCULATED PROPERTIES

• Acid pKa: 2.7162735
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0774503
• LogD (pH = 7.4): -2.6776788
• Log P: -0.6094212
• Molar Refractivity: 48.972 cm^3
• Polarizability: 18.204014 Å^3
• Polar Surface Area: 81.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215°C
• Hydrophobicity(logP): 0.9

Product Information

• Purity: 95%