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

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;

Article Data 41

(2S-cis)-(+)-2,3-Dihydro-3-hydroxy-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one Chemical Properties

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

(2S-cis)-(+)-2,3-Dihydro-3-hydroxy-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one 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

(2S-cis)-(+)-2,3-Dihydro-3-hydroxy-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one 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. 

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