Name: Diltiazem malate
SKU: 144604-00-2

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Basic Information

Molecular Structure:
CAS No.:	144604-00-2
Name:	Diltiazem malate

Formula:	C₂₆H₃₂N₂O₉S
Molecular Weight:	548.18
Synonyms:	Butanedioic acid,hydroxy-,(2S)-,compd. with (2S,3S)-3-(acetyloxy)-5-[2-(dimethylamino)- ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-1,5- benzothiazepin-4(5H)-one (1:1);Diltiazem malate [USAN];(+)-(2S,3S)-3-(Acetyloxy)-5-[2-(dimethylamino)ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one (S)-Malate (1:1);1,5-Benzothiazepin-4(5H)-one, 3-(acetyloxy)-5-(2-(di-methylamino)ethyl)-2,3-dihydro-2-(4-methoxyphenyl)-(2S-cis)-, (S)-hydoxybutanedioate (1:1);
Boiling Point:	594.4 °C at 760 mmHg
Flash Point:	313.3 °C
Appearance:	white crystalline powder.

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Specification

The Diltiazem malate, with the CAS registry number 144604-00-2, is also known as (+)-(2S,3S)-3-(Acetyloxy)-5-[2-(dimethylamino)ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one (S)-Malate (1:1). This chemical's molecular formula is C₂₆H₃₂N₂O₉S and molecular weight is 548.18. What's more, its systematic name is 2-hydroxybutanedioic acid - (2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate (1:1). Its classification code is Antihypertensive.

Physical properties of Diltiazem malate are: (1)ACD/LogP: 3.63; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.76; (4)ACD/LogD (pH 7.4): 2.26; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 14.49; (7)ACD/KOC (pH 5.5): 3.03; (8)ACD/KOC (pH 7.4): 96.24; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 84.38 Å²; (13)Flash Point: 313.3 °C; (14)Enthalpy of Vaporization: 88.6 kJ/mol; (15)Boiling Point: 594.4 °C at 760 mmHg; (16)Vapour Pressure: 4.27E-14 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CC(O)C(=O)O.O=C2N(c3c(S[C@@H](c1ccc(OC)cc1)[C@H]2OC(=O)C)cccc3)CCN(C)C
(2)Std. InChI: InChI=1S/C22H26N2O4S.C4H6O5/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3;5-2(4(8)9)1-3(6)7/h5-12,20-21H,13-14H2,1-4H3;2,5H,1H2,(H,6,7)(H,8,9)/t20-,21+;/m1./s1
(3)Std. InChIKey: IUSFTUWHKCSCDY-BHDTVMLSSA-N