2-amino-3,5-dimethylbenzoic acid

• ChemBase ID: 67305
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: C(=O)(c1c(c(cc(c1)C)C)N)O
• Canonical SMILES: Cc1cc(C)c(c(c1)C(=O)O)N
• InChI: InChI=1S/C9H11NO2/c1-5-3-6(2)8(10)7(4-5)9(11)12/h3-4H,10H2,1-2H3,(H,11,12)
• InChIKey: GIMYRAQQQBFFFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3,5-dimethylbenzoic acid
• IUPAC Traditional name: 2-amino-3,5-dimethylbenzoic acid
• Synonyms: 3,5-Dimethylanthranilc acid; 3,5-Dimethylanthranilic acid; 2-Amino-3,5-dimethylbenzoic acid; 2-Amino-3,5-dimethylbenzoic acid; 3,5-Dimethylanthranilic acid; 3,5-二甲基-2-氨基苯甲酸; 2-氨基-3,5-二甲基苯甲酸

Database IDs

• CAS Number: 14438-32-5
• MDL Number: MFCD00017099
• Beilstein Number: 1101785
• PubChem SID: 162033041; 24893450
• PubChem CID: 259834

CALCULATED PROPERTIES

• Acid pKa: 4.995337
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6181393
• LogD (pH = 7.4): -0.11298046
• Log P: 2.4787455
• Molar Refractivity: 48.097 cm^3
• Polarizability: 17.32879 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C; 189-194°C; 194-196 °C(lit.)
• Hydrophobicity(logP): 2.156

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 否
• 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: 95%; 95+%; 98%
• Linear Formula: (CH3)2C6H2-2-(NH2)CO2H

DETAILS

Sigma Aldrich - D146803

Packaging
1, 5 g in glass bottle