(3aS)-1-methyl-3,3-diphenyl-hexahydropyrrolo(1,2-c)(1,3,2)oxazaborole

C₁₈H₂₀BNOCAS 112022-81-8277.17 g/mol

Open in Covalent MOL file

Tertiary amine

Properties

Molecular formula: C₁₈H₂₀BNO
Molar mass: 277.17 g/mol
Exact mass: 277.1638 Da
Melting point: 74–87 °C
logP: 3.54Crippen estimate
Polar surface area: 12.5 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2
Stereocentres: Sin SMILES atom order

Hazards

Danger

H302 Harmful if swallowed71.3% of notifiers
H315 Causes skin irritation29.3% of notifiers
H318 Causes serious eye damage71.3% of notifiers
H319 Causes serious eye irritation26% of notifiers
H335 May cause respiratory irritation26.7% of notifiers

Aggregated from 150 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

112022-81-8

SMILES

CB1OC(c2ccccc2)(c2ccccc2)[C@@H]2CCCN12

InChIKey

VMKAFJQFKBASMU-KRWDZBQOSA-N

InChI

InChI=1S/C18H20BNO/c1-19-20-14-8-13-17(20)18(21-19,15-9-4-2-5-10-15)16-11-6-3-7-12-16/h2-7,9-12,17H,8,13-14H2,1H3/t17-/m0/s1

Weigh it out

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

Names and synonyms

11 names

(3As)-tetrahydro-1-methyl-3,3-diphenyl-1H,3H-pyrrolo[1,2-C][1,3,2]oxazaborole
1H,3H-Pyrrolo[1,2-c][1,3,2]oxazaborole, tetrahydro-1-methyl-3,3-diphenyl-, (3aS)-
1H,3H-Pyrrolo[1,2-c][1,3,2]oxazaborole, tetrahydro-1-methyl-3,3-diphenyl-, (S)-
(S)-Tetrahydro-1-methyl-3,3-diphenyl-1H,3H-pyrrolo[1,2-c][1,3,2]oxazaborole
(S)-2-Methyl-CBS-oxazaborolidine
(S)-CBS reagent
(S)-Methyl-CBS
(S)-(-)-2-Methyl-CBS-oxazaborolidine
(S)-Me-CBS
(3AS)-1-methyl-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
(S)-3,3-Diphenyl-1-methyltetrahydro-1H,3H-pyrrolo[1,2-c][1,3,2]oxazaborole

Work with (3aS)-1-methyl-3,3-diphenyl-hexahydropyrrolo(1,2-c)(1,3,2)oxazaborole

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)-2-Methyl-CBS-oxazaborolidine112022-83-0Enantiomer

Similar compounds

(S)-(+)-2-[Hydroxy(diphenyl)methyl]-1-methylpyrrolidine110529-22-141 % similar (R)-Alpha,alpha-diphenylmethylprolinol144119-12-041 % similar Clemastine15686-51-831 % similar ((4R,5R)-2,2-Dimethyl-1,3-dioxolane-4,5-diyl)bis(diphenylmethanol)93379-48-730 % similar (S,S)-TADDOL93379-49-830 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook