5-Chloro-2-((R)-5-methyl-[1,4]diazepan-1-yl)-benzooxazole hydrochloride

C₁₃H₁₇Cl₂N₃OCAS 1266664-66-7302.20 g/mol

Open in Covalent MOL file

Aryl halide Secondary amine Tertiary amine

Properties

Molecular formula: C₁₃H₁₇Cl₂N₃O
Molar mass: 302.20 g/mol
Exact mass: 301.0749 Da
logP: 3.09Crippen estimate
Polar surface area: 41.3 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 1
Stereocentres: Rin SMILES atom order

Hazards

Danger

H302 Harmful if swallowed100% of notifiers
H318 Causes serious eye damage100% of notifiers
H411 Toxic to aquatic life with long lasting effects100% of notifiers

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

Precautionary statements

P264, P264+P265, P270, P273, P280, P301+P317, P305+P354+P338, P317, P330, P391, P501

Identifiers

CAS number

1266664-66-7

SMILES

C[C@@H]1CCN(c2nc3cc(Cl)ccc3o2)CCN1.Cl

InChIKey

ZCQKTYRISREUFV-SBSPUUFOSA-N

InChI

InChI=1S/C13H16ClN3O.ClH/c1-9-4-6-17(7-5-15-9)13-16-11-8-10(14)2-3-12(11)18-13;/h2-3,8-9,15H,4-7H2,1H3;1H/t9-;/m1./s1

Weigh it out

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

Names and synonyms

2 names

Benzoxazole, 5-chloro-2-[(5R)-hexahydro-5-methyl-1H-1,4-diazepin-1-yl]-, hydrochloride (1:1)
(7R)-4-(5-Chloro-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazepan-1-ium chloride

Work with 5-Chloro-2-((R)-5-methyl-[1,4]diazepan-1-yl)-benzooxazole 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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

(R)-5-Chloro-2-(5-methyl-1,4-diazepan-1-yl)benzo[D]oxazole1266975-27-2Free base

Similar compounds

Suvorexant1030377-33-344 % similar 5-Chloro-2-methylbenzoxazole19219-99-940 % similar 5-Chloro-2-mercaptobenzoxazole22876-19-340 % similar 2,5-Dichlorobenzooxazole3621-81-638 % similar Chlorzoxazone95-25-037 % similar 1-(3-Chlorophenyl)piperazine hydrochloride13078-15-434 % similar 1-(3-Chlorophenyl)piperazine dihydrochloride51639-49-734 % similar 1-(3-Chlorophenyl)piperazine monohydrochloride65369-76-834 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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