Ethyl 5-amino-1-methyl-1H-benzimidazole-2-butanoate

C₁₄H₁₉N₃O₂CAS 3543-73-5261.32 g/mol

Open in Covalent MOL file

Ester Primary amine

Properties

Molecular formula: C₁₄H₁₉N₃O₂
Molar mass: 261.32 g/mol
Exact mass: 261.1477 Da
Melting point: 130.5–132 °C
logP: 2.04Crippen estimate
Polar surface area: 70.1 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 5

Hazards

Danger

H301 Toxic if swallowed100% of notifiers
H312 Harmful in contact with skin33.3% of notifiers
H315 Causes skin irritation33.3% of notifiers
H332 Harmful if inhaled33.3% of notifiers
H340 May cause genetic defects33.3% of notifiers
H341 Suspected of causing genetic defects66.7% of notifiers
H350 May cause cancer33.3% of notifiers
H351 Suspected of causing cancer66.7% of notifiers
H360 May damage fertility or the unborn child66.7% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P261, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P317, P318, P321, P330, P332+P317, P362+P364, P405, P501

Identifiers

CAS number

3543-73-5

SMILES

CCOC(=O)CCCc1nc2cc(N)ccc2n1C

InChIKey

JUMGOLYNZBZPKE-UHFFFAOYSA-N

InChI

InChI=1S/C14H19N3O2/c1-3-19-14(18)6-4-5-13-16-11-9-10(15)7-8-12(11)17(13)2/h7-9H,3-6,15H2,1-2H3

Weigh it out

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

Names and synonyms

4 names

1H-Benzimidazole-2-butanoic acid, 5-amino-1-methyl-, ethyl ester
2-Benzimidazolebutyric acid, 5-amino-1-methyl-, ethyl ester
4-[5-Amino-1-methylbenzimidazol-2-yl]butanoic acid ethyl ester
Ethyl 1-methyl-5-amino-1H-benzimidazole-2-butanoate

Work with Ethyl 5-amino-1-methyl-1H-benzimidazole-2-butanoate

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

Ethyl 5-(bis(2-hydroxyethyl)amino)-1-methyl-1H-benzimidazole-2-butanoate3543-74-665 % similar Bendamustine16506-27-742 % similar Ethyl 4-aminophenylacetate5438-70-042 % similar Bendamustine hydrochloride3543-75-741 % similar Ethyl 4-(4-cyanophenyl)butanoate131379-33-440 % similar Dabigatran ethyl ester429658-95-740 % similar Diethyl glutarate818-38-239 % similar Ethyl 3-(((2-(((4-cyanophenyl)amino)methyl)-1-methyl-1H-benzimidazol-5-yl)carbonyl)pyridin-2-ylamino)propionate211915-84-338 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Zilpaterol117827-79-9 N-[3-[(2-Cyanoethyl)ethylamino]-4-methoxyphenyl]acetamide19433-94-4

Elsewhere

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