CAS No.364622-82-2,Doripenem hydrate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	364622-82-2
Name:	Doripenem hydrate
Article Data:	1

Formula:	C₁₅H₂₄N₄O₆S₂^.H₂O
Molecular Weight:	438.526
Synonyms:	1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylicacid,3-[[(3S,5S)-5-[[(aminosulfonyl)amino]methyl]-3-pyrrolidinyl]thio]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-,monohydrate, (4R,5S,6S)- (9CI);1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylicacid,3-[[(3S,5S)-5-[[(aminosulfonyl)amino]methyl]-3-pyrrolidinyl]thio]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-,hydrate (1:1), (4R,5S,6S)-;
EINECS:	680-392-3
Melting Point:	173°C(dec.)(lit.)
Boiling Point:	694.8 °C at 760 mmHg
Flash Point:	374 °C
Appearance:	white power
PSA:	204.97000
LogP:	0.77130

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Specification

1. Introduction of Doripenem hydrate

Doripenem hydrate is an organic compound. With the CAS registry number 364622-82-2, the IUPAC name of this chemical is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid hydrate.

2. Properties of Doripenem hydrate

Physical properties about Doripenem hydrate are: (1)ACD/LogP: -3.65; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): -6.17; (4)ACD/LogD (pH 7.4): -6.16; (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: 10; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 133.38 Å²; (13)Flash Point: 374 °C; (14)Enthalpy of Vaporization: 116.36 kJ/mol; (15)Boiling Point: 694.8 °C at 760 mmHg; (16)Vapour Pressure: 2.49E-22 mmHg at 25°C.

3. Structure Descriptors of Doripenem hydrate

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(N)NC[C@H]3NC[C@@H](S\C2=C(\N1C(=O)[C@H]([C@H](O)C)[C@H]1[C@H]2C)C(=O)O)C3.O
(2)InChI: InChI=1/C15H24N4O6S2.H2O/c1-6-11-10(7(2)20)14(21)19(11)12(15(22)23)13(6)26-9-3-8(17-5-9)4-18-27(16,24)25;/h6-11,17-18,20H,3-5H2,1-2H3,(H,22,23)(H2,16,24,25);1H2/t6-,7-,8+,9+,10-,11-;/m1./s1
(3)InChIKey: NTUBEBXBDGKBTJ-WGLOMNHJBY
(4)Std. InChI: InChI=1S/C15H24N4O6S2.H2O/c1-6-11-10(7(2)20)14(21)19(11)12(15(22)23)13(6)26-9-3-8(17-5-9)4-18-27(16,24)25;/h6-11,17-18,20H,3-5H2,1-2H3,(H,22,23)(H2,16,24,25);1H2/t6-,7-,8+,9+,10-,11-;/m1./s1
(5)Std. InChIKey: NTUBEBXBDGKBTJ-WGLOMNHJSA-N