Methyl 3-amino-4-iodobenzoate

C₈H₈INO₂CAS 412947-54-7277.06 g/mol

Open in Covalent MOL file

Aryl halide Ester Primary amine

Properties

Molecular formula: C₈H₈INO₂
Molar mass: 277.06 g/mol
Exact mass: 276.9600 Da
logP: 1.66Crippen estimate
Polar surface area: 52.3 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 1

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

412947-54-7

SMILES

COC(=O)C1=CC(=C(C=C1)I)N

InChIKey

WJEBNIVVLJEIKE-UHFFFAOYSA-N

InChI

InChI=1S/C8H8INO2/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4H,10H2,1H3

Weigh it out

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Work with Methyl 3-amino-4-iodobenzoate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Methyl 3,4-diaminobenzoate36692-49-671 % similar Methyl 3-amino-4-methylbenzoate18595-18-169 % similar Dimethyl 3-aminoterephthalate5372-81-669 % similar Methyl 4-iodo-3-methylbenzoate5471-81-867 % similar Methyl 4-amino-3-methylbenzoate18595-14-765 % similar Methyl 3-amino-4-methoxybenzoate24812-90-665 % similar 3-Bromo-4-iodobenzoic acid methyl ester249647-24-365 % similar Methyl 3-hydroxy-4-iodobenzoate157942-12-663 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Methyl 4-amino-3-iodobenzoate19718-49-1 Methyl 2-amino-5-iodobenzoate77317-55-6

Elsewhere

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