Nepicastat hydrochloride

C₁₄H₁₆ClF₂N₃SCAS 170151-24-3331.81 g/mol

Open in Covalent MOL file

Aryl halide Primary amine

Properties

Molecular formula: C₁₄H₁₆ClF₂N₃S
Molar mass: 331.81 g/mol
Exact mass: 331.0722 Da
logP: 3.43Crippen estimate
Polar surface area: 46.7 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 2
Stereocentres: Sin SMILES atom order

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 38 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

170151-24-3

SMILES

C1CC2=C(C[C@H]1N3C(=CNC3=S)CN)C=C(C=C2F)F.Cl

InChIKey

DIPDUAJWNBEVOY-PPHPATTJSA-N

InChI

InChI=1S/C14H15F2N3S.ClH/c15-9-3-8-4-10(1-2-12(8)13(16)5-9)19-11(6-17)7-18-14(19)20;/h3,5,7,10H,1-2,4,6,17H2,(H,18,20);1H/t10-;/m0./s1

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Names and synonyms

1 names

Nepicastat hydrochloride anhydrous

Work with Nepicastat hydrochloride

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

2,4,6-Trifluorobenzylamine214759-21-435 % similar (2,3,5-Trifluorophenyl)methanamine244022-72-832 % similar

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

Elsewhere

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