Chlorambucil

C₁₄H₁₉Cl₂NO₂CAS 305-03-3304.21 g/mol

Open in Covalent MOL file

Alkyl halide Carboxylic acid Tertiary amine

Properties

Molecular formula: C₁₄H₁₉Cl₂NO₂
Molar mass: 304.21 g/mol
Exact mass: 303.0793 Da
Melting point: 64–66 °C
pKa: 5.75
Water solubility: < 100 mg/L (22.2 °C)
logP: 3.38Crippen estimate
Polar surface area: 40.5 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 9

Hazards

Danger

H301 Toxic if swallowed100% of notifiers
H315 Causes skin irritation95.8% of notifiers
H319 Causes serious eye irritation95.8% of notifiers
H335 May cause respiratory irritation89.6% of notifiers
H340 May cause genetic defects10.4% of notifiers
H350 May cause cancer95.8% of notifiers
H360 May damage fertility or the unborn child14.6% of notifiers

Aggregated from 48 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

305-03-3

SMILES

O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1

InChIKey

JCKYGMPEJWAADB-UHFFFAOYSA-N

InChI

InChI=1S/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19)

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Names and synonyms

21 names · show all

γ-[p-Bis(2-chloroethyl)aminophenyl]butyric acid
Chloraminophene
Chlorobutine
γ-[p-Di(2-chloroethyl)aminophenyl]butyric acid
Leukeran
Chlorbutin
Amboclorin
NSC 3088
Ambochlorin
Linfolizin
Ecloril
Linfolysin
Lympholysin
Leukeran tablets
NCI 3088
4-[4-[Bis(2-chloroethyl)amino]phenyl]butanoic acid
Benzenebutanoic acid, 4-[bis(2-chloroethyl)amino]-
Butyric acid, 4-[p-[bis(2-chloroethyl)amino]phenyl]-
4-[Bis(2-chloroethyl)amino]benzenebutanoic acid
CB 1348
4-[p-[Bis(2-chloroethyl)amino]phenyl]butyric acid

Work with Chlorambucil

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

4-(4-Bromophenyl)butanoic acid35656-89-458 % similar Bendamustine16506-27-756 % similar 4-Phenylbutyric acid1821-12-156 % similar 4-Hydroxybenzenebutanoic acid7021-11-655 % similar 4-(4-Aminophenyl)butanoic acid15118-60-254 % similar 4-Methylbenzenebutanoic acid4521-22-654 % similar 4-(4-Fluorophenyl)butanoic acid589-06-054 % similar Bendamustine hydrochloride3543-75-753 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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