2,3-diaminobenzoic acid

• ChemBase ID: 21459
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: c1(c(c(N)ccc1)N)C(=O)O
• Canonical SMILES: OC(=O)c1cccc(c1N)N
• InChI: InChI=1S/C7H8N2O2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,8-9H2,(H,10,11)
• InChIKey: KKTUQAYCCLMNOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-diaminobenzoic acid
• IUPAC Traditional name: 2,3-diaminobenzoic acid
• Synonyms: 2,3-Diaminobenzoic acid; 2,3-Diaminobenzoic acid; 2,3-二氨基苯甲酸

Database IDs

• CAS Number: 603-81-6
• MDL Number: MFCD00137818
• PubChem SID: 160984766
• PubChem CID: 198069

CALCULATED PROPERTIES

• Acid pKa: 5.515589
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.22550163
• LogD (pH = 7.4): -1.3578756
• Log P: 0.62297684
• Molar Refractivity: 42.715 cm^3
• Polarizability: 14.970102 Å^3
• Polar Surface Area: 89.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198-204 °C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 95+%
• Empirical Formula (Hill Notation): C7H8N2O2

DETAILS

Sigma Aldrich - 696099

Packaging
1 g in glass bottle