methyl 2-amino-3,5-dibromobenzoate

• ChemBase ID: 86125
• Molecular Formular: C8H7Br2NO2
• Molecular Mass: 308.95468
• Monoisotopic Mass: 306.88435247
• SMILES: O=C(c1c(c(cc(c1)Br)Br)N)OC
• Canonical SMILES: COC(=O)c1cc(Br)cc(c1N)Br
• InChI: InChI=1S/C8H7Br2NO2/c1-13-8(12)5-2-4(9)3-6(10)7(5)11/h2-3H,11H2,1H3
• InChIKey: NGXVMFCGYYHEGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-3,5-dibromobenzoate
• IUPAC Traditional name: methyl 2-amino-3,5-dibromobenzoate
• Synonyms: 2-Amino-3,5-dibromobenzoic acid methyl ester; Methyl 2-amino-3,5-dibromobenzoate; Methyl 3,5-dibromoanthranilate; Methyl 2-amino-3,5-dibromobenzoate; 3,5-二溴邻氨基苯甲酸甲酯; 2-氨基-3,5-二溴苯甲酸甲酯

Database IDs

• CAS Number: 606-00-8
• EC Number: 400-990-8
• MDL Number: MFCD00010873
• Beilstein Number: 3257505
• PubChem SID: 24857930; 162073241
• PubChem CID: 69069

CALCULATED PROPERTIES

• Acid pKa: 16.741299
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3352952
• LogD (pH = 7.4): 3.3353019
• Log P: 3.335302
• Molar Refractivity: 58.0293 cm^3
• Polarizability: 21.90521 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87-89°C; 89-91 °C(lit.)

Safety Information

• Storage Warning: Irritant/Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39; 26-37
• 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: 98%; 98+%
• Linear Formula: Br2C6H2-2-(NH2)CO2CH3

DETAILS

Sigma Aldrich - 297801

Packaging
25, 100 g in glass bottle