7-amino-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid

• ChemBase ID: 246782
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: c1(c(cc2c(c1)OCCO2)N)C(=O)O
• Canonical SMILES: OC(=O)c1cc2OCCOc2cc1N
• InChI: InChI=1S/C9H9NO4/c10-6-4-8-7(13-1-2-14-8)3-5(6)9(11)12/h3-4H,1-2,10H2,(H,11,12)
• InChIKey: HYJPNUZJSIEYGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid
• IUPAC Traditional name: 7-amino-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid
• Synonyms: 7-amino-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid

Database IDs

• CAS Number: 99358-09-5
• MDL Number: MFCD06010010
• PubChem SID: 164302692
• PubChem CID: 3146108

CALCULATED PROPERTIES

• Acid pKa: 4.9141498
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.109267145
• LogD (pH = 7.4): -1.63807
• Log P: 0.9650353
• Molar Refractivity: 48.972 cm^3
• Polarizability: 18.202707 Å^3
• Polar Surface Area: 81.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 1.13

Product Information

• Purity: 95%