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Diltiazem EP Impurity E

CAT: 1596-AR-D01867-04Size: 100 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-D01867-04Size:100 Units
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CAS Number
42399-49-5
Synonyms
(2S,3S) -3-hydroxy-2- (4-methoxyphenyl) -2,3-dihydrobenzo[b][1,4]thiazepin-4 (5H) -one; (2S,3S) -2,3-Dihydro-3-hydroxy-2- (4-methoxyphenyl) -1,5-benzothiazepin-4 (5H) -one; (2S-cis) -2,3-Dihydro-3-hydroxy-2- (4-methoxyphenyl) -1,5-benzothiazepin-4 (5H) -one; Des[3-Acetyl-5- (2-dimethylamino) ethyl] Diltiazem
Molecular Formula
C16H15NO3S
Molecular Weight
301.37
API Name
Diltiazem

Chemical Information

3-Hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)-one, (2S,3S)-
CAS Number42399-49-5
PubChem CID2733673
IUPAC Name(2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
Molecular FormulaC16H15NO3S
Molecular Weight301.4
XLogP2.3
Topological Polar Surface Area83.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count21
Formal Charge0
Complexity371
SMILES
COC1=CC=C(C=C1)[C@H]2[C@H](C(=O)NC3=CC=CC=C3S2)O
InChI
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/s1
InChIKey
LHBHZALHFIQJGJ-CABCVRRESA-N
Chemical Structure
2D Structure
2D structure of 3-Hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)-one, (2S,3S)-
CAS: 42399-49-5
CID: 2733673
Formula: C16H15NO3S
MW: 301.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight301.4
XLogP32.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass301.07726451
Monoisotopic Mass301.07726451
Topological Polar Surface Area83.9 Ų
Heavy Atom Count21
Formal Charge0
Complexity371
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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