Isobutyl 4-chloro-3,5-diaminobenzoate

C₁₁H₁₅ClN₂O₂CAS 32961-44-7242.70 g/mol

Open in Covalent MOL file

Aryl halide Ester Primary amine

Properties

Molecular formula: C₁₁H₁₅ClN₂O₂
Molar mass: 242.70 g/mol
Exact mass: 242.0822 Da
logP: 2.32Crippen estimate
Polar surface area: 78.3 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed52.8% of notifiers
H315 Causes skin irritation52.8% of notifiers
H319 Causes serious eye irritation52.8% of notifiers
H335 May cause respiratory irritation52.8% of notifiers
H412 Harmful to aquatic life with long lasting effects47.2% of notifiers

Aggregated from 72 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

32961-44-7

SMILES

CC(C)COC(=O)c1cc(N)c(Cl)c(N)c1

InChIKey

KHUIRIRTZCOEMK-UHFFFAOYSA-N

InChI

InChI=1S/C11H15ClN2O2/c1-6(2)5-16-11(15)7-3-8(13)10(12)9(14)4-7/h3-4,6H,5,13-14H2,1-2H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

12 names

Benzoic acid, 3,5-diamino-4-chloro-, 2-methylpropyl ester
Isobutyl 3,5-diamino-4-chlorobenzoate
Baytec 1604
3,5-Diamino-4-chlorobenzoic acid isobutyl ester
RC 1604
Baytec XL 1604
Addolink 1604
3,5-Diamino-p-chlorobenzoate isobutyl ester
Xylink 1604
2-Methylpropyl 3,5-diamino-4-chlorobenzoate
DD 1604
DD 1604 (amine)

Work with Isobutyl 4-chloro-3,5-diaminobenzoate

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

2-Methylpropyl 4-chloro-3,5-dinitrobenzoate58263-53-959 % similar Isobutyl p-aminobenzoate94-14-456 % similar Isobutyl gallate3856-05-153 % similar Isobutyl anthranilate7779-77-353 % similar Isobutyl benzoate120-50-353 % similar Isobutylparaben4247-02-349 % similar Diisobutyl phthalate84-69-546 % similar Fluorescent yellow 8G2744-50-543 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-(2-Chloroethyl)-6,7,8,9-tetrahydro-9-hydroxy-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one130049-82-0

Elsewhere

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