3-aminobenzene-1,2-dicarboxylic acid dihydrate hydrochloride

• ChemBase ID: 295158
• Molecular Formular: C8H12ClNO6
• Molecular Mass: 253.63698
• Monoisotopic Mass: 253.03531479
• SMILES: c1cc(c(c(c1)N)C(=O)O)C(=O)O.O.O.Cl
• Canonical SMILES: OC(=O)c1c(N)cccc1C(=O)O.O.O.Cl
• InChI: InChI=1S/C8H7NO4.ClH.2H2O/c9-5-3-1-2-4(7(10)11)6(5)8(12)13;;;/h1-3H,9H2,(H,10,11)(H,12,13);1H;2*1H2
• InChIKey: GAGXHHKKTRKNAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminobenzene-1,2-dicarboxylic acid dihydrate hydrochloride
• IUPAC Traditional name: 3-aminobenzene-1,2-dicarboxylic acid dihydrate hydrochloride
• Synonyms: 3-Aminobenzene-1,2-dicarboxylic acid hydrochloride; 3-Aminophthalic acid hydrochloride dihydrate; 3-氨基邻苯二甲酸 盐酸 二水合物

Database IDs

• CAS Number: 6946-22-1
• EC Number: 230-106-4
• MDL Number: MFCD00150282
• PubChem SID: 180680689
• PubChem CID: 71433094

CALCULATED PROPERTIES

• Acid pKa: 3.8191628
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.8390571
• LogD (pH = 7.4): -3.4630134
• Log P: 1.1094856
• Molar Refractivity: 45.2708 cm^3
• Polarizability: 16.25732 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182°C dec.

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%