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

• ChemBase ID: 30239
• Molecular Formular: C9H10ClNO4
• Molecular Mass: 231.633
• Monoisotopic Mass: 231.02983549
• SMILES: c1(c(cc2c(c1)OCCO2)N)C(=O)O.Cl
• Canonical SMILES: OC(=O)c1cc2OCCOc2cc1N.Cl
• InChI: InChI=1S/C9H9NO4.ClH/c10-6-4-8-7(13-1-2-14-8)3-5(6)9(11)12;/h3-4H,1-2,10H2,(H,11,12);1H
• InChIKey: NICNBDBHGVKJMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid hydrochloride
• IUPAC Traditional name: 7-amino-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid hydrochloride
• Synonyms: 7-Amino-2,3-dihydro-benzo[1,4]dioxine-6-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD09759057
• PubChem SID: 160993546
• PubChem CID: 45156267

CALCULATED PROPERTIES

• 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
• Acid pKa: 4.9141498
• H Acceptors: 5

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false