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42399-49-5

Basic Information
CAS No.: 42399-49-5
Name: (2S-cis)-(+)-2,3-Dihydro-3-hydroxy-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one
Article Data: 41
Molecular Structure:
Molecular Structure of 42399-49-5 ((2S-cis)-(+)-2,3-Dihydro-3-hydroxy-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one)
Formula: C16H15NO3S
Molecular Weight: 301.366
Synonyms: 1,5-Benzothiazepin-4(5H)-one,2,3-dihydro-3-hydroxy-2-(4-methoxyphenyl)-, (2S-cis)-;(2S,3S)-3-Hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)-one;
EINECS: 255-799-0
Density: 1.303 g/cm3
Melting Point: 203-206 °C(lit.)
Boiling Point: 545.4 °C at 760 mmHg
Flash Point: 283.7 °C
Appearance: white to slightly beige powder
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36
PSA: 83.86000
LogP: 2.97960
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Chemistry

IUPAC Name: (2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one 
Empirical Formula: C16H15NO3S
Molecular Weight: 301.3602g/mol
EINECS: 255-799-0 
Structure of 1,5-Benzothiazepin-4(5H)-one,2,3-dihydro-3-hydroxy-2-(4-methoxyphenyl)-, (2S,3S)- (CAS NO.42399-49-5):

Index of Refraction: 1.635
Molar Refractivity: 82.78 cm3
Molar Volume: 231.1 cm3
Polarizability: 32.81×10-24cm3
Surface Tension: 52.9 dyne/cm
Density: 1.303 g/cm3
Flash Point: 283.7 °C
Enthalpy of Vaporization: 86.74 kJ/mol
Boiling Point: 545.4 °C at 760 mmHg
Vapour Pressure: 9.95E-13 mmHg at 25°C 
Physical Appearance: white to slightly beige powder
Product Categories: Pharmaceutical Intermediates;Heterocycles series;INTERMEDIATESOFDILTIAZEM;API intermediates;Chiral Building Blocks;Heterocyclic Building Blocks;Others 
Canonical SMILES: COC1=CC=C(C=C1)C2C(C(=O)NC3=CC=CC=C3S2)O
Isomeric 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

Safety Profile

Hazard Codes: IrritantXi
Risk Statements: 36/37/38 
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. 
S36:Wear suitable protective clothing.
WGK Germany: 3

Specification

  1,5-Benzothiazepin-4(5H)-one,2,3-dihydro-3-hydroxy-2-(4-methoxyphenyl)-, (2S,3S)- , its cas register number is 42399-49-5. It also can be called 2S-cis)-2,3-Dihydro-3-hydroxy-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one . 5-Benzothiazepin-4(5H)-one,2,3-dihydro-3-hydroxy-2-(4-methoxyphenyl)-, (2S,3S)- (CAS NO.42399-49-5) is irritating to eyes, respiratory system and skin.  In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.