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| CAS No.: | 42399-49-5 |
|---|---|
| Name: | (2S-cis)-(+)-2,3-Dihydro-3-hydroxy-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one |
| Molecular Structure: | |
|
|
|
| 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: |
 Xi
|
| 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: 
Xi
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.