CAS No.84680-54-6,ENALAPRILAT DIHYDRATE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	84680-54-6
Name:	ENALAPRILAT DIHYDRATE
Article Data:	3

Formula:	C₁₈H₂₈N₂O₇
Molecular Weight:	384.43
Synonyms:	ENALAPRILAT DIHYDRATE; Enalaprilat Dihydrate;
EINECS:	278-459-3
Density:	1.286g/cm³
Melting Point:	211-215°C
Boiling Point:	563.5 °C at 760 mmHg
Flash Point:	294.6 °C
Hazard Symbols:	Xi
Risk Codes:	R20/21/22; R36/37/38
PSA:	125.40000
LogP:	1.32630

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Specification

The L-Proline,1-[N-(1-carboxy-3-phenylpropyl)-L-alanyl]-, dihydrate, (S)- (9CI), with CAS registry number 84680-54-6, has the systematic name of N-[(1S)-1-carboxy-3-phenylpropyl]-L-alanyl-L-proline dihydrate. Besides this, it is also called 1-(N-1-Carboxy-3-phenylpropyl)-L-alanyl-L-proline Dihydrate. And its classification codes are Angiotensin-converting enzyme inhibitors, Antihypertensive, Antihypertensive agents, Cardiovascular Agents, Enzyme Inhibitors and Protease Inhibitors.

Physical properties of L-Proline,1-[N-(1-carboxy-3-phenylpropyl)-L-alanyl]-, dihydrate, (S)- (9CI): (1)ACD/LogP: 1.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.92; (4)ACD/LogD (pH 7.4): -2.35; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 7; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 76.15 Å²; (13)Enthalpy of Vaporization: 94.05 kJ/mol; (14)Vapour Pressure: 2.71E-15 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)[C@H]2N(C(=O)[C@@H](N[C@H](C(=O)O)CCc1ccccc1)C)CCC2.O.O
(2)InChI: InChI=1/C18H24N2O5.2H2O/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13;;/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25);2*1H2/t12-,14-,15-;;/m0../s1
(3)InChIKey: MZYVOFLIPYDBGD-MLZQUWKJBH
(4)Std. InChI: InChI=1S/C18H24N2O5.2H2O/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13;;/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25);2*1H2/t12-,14-,15-;;/m0../s1
(5)Std. InChIKey: MZYVOFLIPYDBGD-MLZQUWKJSA-N