CAS 111049-68-4 Methyl 4-amino-5-bromo-2-methoxybenzoate (HCID 2768028)

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Basic information

CAS: 111049-68-4
Standard SMILES: COC(=O)c1cc(Br)c(N)cc1OC
InChIKey: CUMRIXJSGJTGSE-UHFFFAOYSA-N
Molecular formula: C9H10BrNO3
Average molar mass: 260.08 g/mol
Monoisotopic mass: 258.98440528

Names & identifiers

Preferred name: Methyl 4-amino-5-bromo-2-methoxybenzoate
IUPAC: methyl 4-amino-5-bromo-2-methoxybenzoate
English name: Methyl 4-amino-5-bromo-2-methoxybenzenecarboxylate
Molecular formula: C9H10BrNO3
Molecular weight: 260.08

Names & synonyms

methyl 4-amino-5-bromo-2-methoxybenzoate111049-68-4DTXSID10377634RefChem:355566DTXCID70328662methyl 4-amino-5-bromo-2-methoxybenzenecarboxylateMFCD02082951Methyl4-amino-5-bromo-2-methoxybenzoateOprea1_083072MLS000720974SCHEMBL169553CHEMBL1871638

Show more names

Benzoic acid, 4-amino-5-bromo-2-methoxy-, methyl ester

CUMRIXJSGJTGSE-UHFFFAOYSA-NHMS2670K22SBB067786AKOS005069409SMR000335517SY104207DB-060053methyl 4-amino-5-bromo-2-methoxy-benzoate

Database identifiers

CAS: 111049-68-4
PubChem CID: 2768028
DTXSID: DTXSID10377634
ChEMBL: CHEMBL1871638

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 61.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 14
Formal charge: 0
Complexity: 212

Experimental & physicochemical properties

Solubility>39 [ug/mL] (The mean of the results at pH 7.4)

Physicochemical properties

Melting point: 152 · 152-154°C
storage temp.: 2 · 2-8°C, sealed storage, away from moisture and light
Appearance: Off-white to light yellow Solid
InChI: InChI=1S/C9H10BrNO3/c1-13-8-4-7(11)6(10)3-5(8)9(12)14-2/h3-4H,11H2,1-2H3
InChIKey: CUMRIXJSGJTGSE-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC(Br)=C(N)C=C1OC
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 264 · P264-P270-P301+P312-P330
HazardClass: IRRITANT