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Heparin(CAS No. 9005-49-6)

Heparin Unspecified (cas 9005-49-6) Molecular Structure

9005-49-6 Structure

Identification and Related Records

【Name】
Heparin
【CAS Registry number】
9005-49-6
【Synonyms】
Ardeparin
AVE 5026
Centaxarin
CY 222
CY 216
Bemiparin
Arteven
Multiparin
Nadroparin
Nadroparine
Novoheparin
OP 386
OP 622
Octaparin
Pabyrn
Parnaparin
Reviparin
Subeparin
Tinzaparin
Vetren
a-Heparin
LipoHep Forte
KB 101
Heparin sulfate
Hapacarin
H 5284
Fraxiparin
Fragmin A
F 202
Clivarine
Clevarin
Mono-embolex
【EINECS(EC#)】
232-681-7
【Molecular Formula】
Unspecified (Products with the same molecular formula)
【Molecular Weight】
402.65294
【Inchi】
InChI=1S/C27H46O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t18-,20+,21+,22-,23+,24+,26+,27-/m1/s1
【InChIKey】
INBGSXNNRGWLJU-ZHHJOTBYSA-N
【Canonical SMILES】
CC(CCCC(C)(C)O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
【Isomers smiles】
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@
@H](C4)O)C)C
【MOL File】
9005-49-6.mol

Chemical and Physical Properties

【Appearance】
white or category of white crystalline powder.
【Density】
2.18 g/cm3
【Boiling Point】
644.9°Cat760mmHg
【Refractive Index】
1.711
【Flash Point】
343.8°C
【Water】
Soluble in water, soluble in alcohol, ether, acetone, chloroform and benzene. There hygroscopicity.
【Solubilities】
Soluble in water, soluble in alcohol, ether, acetone, chloroform and benzene. There hygroscopicity.
【Color/Form】
white
【Stability】
Hygroscopic; ampuled solution may be stored @ room temperature for at least 12 mo sodium salt.
【Storage temp】
Keep in a cool, dry, dark location in a tightly sealed container or cylinder. Keep away from incompatible materials, ignition sources and untrained individuals. Secure and label area. Protect containers/cylinders from physical damage.
【Computed Properties】
Molecular Weight:402.65294 [g/mol]
Molecular Formula:C27H46O2
XLogP3-AA:6.8
H-Bond Donor:2
H-Bond Acceptor:2
Rotatable Bond Count:5
Exact Mass:402.349781
MonoIsotopic Mass:402.349781
Topological Polar Surface Area:40.5
Heavy Atom Count:29
Formal Charge:0
Complexity:636
Isotope Atom Count:0
Defined Atom Stereocenter Count:8
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Donor Count:2
Feature 3D Hydrophobe Count:3
Feature 3D Ring Count:4
Effective Rotor Count:7
Conformer Sampling RMSD:0.8
CID Conformer Count:16

Safety and Handling

【Hazard Codes】
May cause internal bleeding.
【Safety Statements 】
24/25
【Safety】

Safety Statements of Heparin (CAS NO.9005-49-6): 24/25 
S24/25: Avoid contact with skin and eyes.
WGK Germany: 2
RTECS: MI0850000
F: 3-10
Moderately toxic by ingestion, intraperitoneal, and intravenous routes. Mutation data reported. When heated to decomposition it emits toxic fumes of NOx. See also HEPARIN SODIUM

【Specification】

Safety Statements:24/25
24/25:Avoid contact with skin and eyes

Use and Manufacturing

【Usage】
Anticlotting agent.

Supplier Location

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Raw materials

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