(2S,3S)-3-Hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)-one
Properties
- Molecular formula
- C16H15NO3S
- Molar mass
- 301.36 g/mol
- Exact mass
- 301.0773 Da
- Melting point
- 208–210 °C
- logP
- 3.49Crippen estimate
- Polar surface area
- 62.0 Ų
- H-bond donors / acceptors
- 2 / 4
- Rotatable bonds
- 2
- Stereocentres
- S, Sin SMILES atom order
Hazards
Warning
- H315 Causes skin irritation81.5% of notifiers
- H319 Causes serious eye irritation81.5% of notifiers
- H335 May cause respiratory irritation79.6% of notifiers
Aggregated from 54 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
42399-49-5SMILES
COc1ccc([C@@H]2Sc3ccccc3N=C(O)[C@@H]2O)cc1InChIKey
LHBHZALHFIQJGJ-CABCVRRESA-NInChI
InChI=1S/C16H15NO3S/c1-20-11-8-6-10(7-9-11)15-14(18)16(19)17-12-4-2-3-5-13(12)21-15/h2-9,14-15,18H,1H3,(H,17,19)/t14-,15+/m1/s1Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
4 names
- 3-Hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)-one, (2S,3S)-
- 1,5-Benzothiazepin-4(5H)-one, 2,3-dihydro-3-hydroxy-2-(4-methoxyphenyl)-, (2S,3S)-
- 1,5-Benzothiazepin-4(5H)-one, 2,3-dihydro-3-hydroxy-2-(4-methoxyphenyl)-, (2S-cis)-
- (2S,3S)-2,3-Dihydro-3-hydroxy-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one
Work with (2S,3S)-3-Hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)-one
Similar compounds
4-Methoxybenzhydryl alcohol720-44-540 % similar
p,p'-Dimethoxybenzhydryl alcohol728-87-038 % similar
4-Methoxymandelic acid10502-44-037 % similar
(S)-1-(4-Methoxyphenyl)ethanol1572-97-036 % similar
1-(4-Methoxyphenyl)ethanol3319-15-136 % similar
(±)-Aegeline456-12-235 % similar
Diltiazem42399-41-735 % similar
Diltiazem hydrochloride33286-22-534 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.