3,5-diaminobenzoic acid

• ChemBase ID: 75847
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: Nc1cc(cc(c1)N)C(=O)O
• Canonical SMILES: OC(=O)c1cc(N)cc(c1)N
• InChI: InChI=1S/C7H8N2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,8-9H2,(H,10,11)
• InChIKey: UENRXLSRMCSUSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-diaminobenzoic acid
• IUPAC Traditional name: benzoic acid, 3,5-diamino-
• Synonyms: 5-Carboxybenzene-1,3-diamine; 3,5-Diaminobenzoic acid; 3,5-Diaminobenzoic acid; 1-Carboxy-3,5-Diaminobenzene; 3,5-DIAMINOBENZOIC ACID FREE ACID; 3,5-二氨基苯甲酸

Database IDs

• CAS Number: 535-87-5
• EC Number: 208-621-0
• MDL Number: MFCD00007807
• Beilstein Number: 2086484
• Merck Index: 142978
• PubChem SID: 162040765; 24893395; 24859680
• PubChem CID: 12062

CALCULATED PROPERTIES

• Acid pKa: 5.527387
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.3945095
• LogD (pH = 7.4): -1.9645464
• Log P: -0.25498027
• Molar Refractivity: 42.715 cm^3
• Polarizability: 14.968825 Å^3
• Polar Surface Area: 89.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235(dec.)°C; 235-238 °C (dec.)(lit.); 235-240°C; ca 235°C dec.
• Flash Point: 210°C(410°F)

Safety Information

• Storage Condition: 2-8°C
• Storage Warning: Irritant
• RTECS: DG6186000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37-60
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥90% (NT); 97%; 98%; 98%, may contain up to 3% moisture
• Grade: for fluorescence; technical
• Linear Formula: (H2N)2C6H3CO2H

DETAILS

MP Biomedicals - 05212657

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02150828

Free Acid
Crystalline
Intermediate for pharmaceutical synthesis and X-ray contrast media.

Sigma Aldrich - D12805

Packaging
1 kg in poly bottle
100 g in poly bottle