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Calcipotriol

Calcipotriol structure

CAS No:
112965-21-6
Formula:
C27H40O3
Chemical Name:
Calcipotriol
Synonyms:
1,3-Cyclohexanediol,5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R,2E,4S)-4-cyclopropyl-4-hydroxy-1-methyl-2-buten-1-yl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-,(1R,3S,5Z)-;9,10-Secochola-5,7,10(19),22-tetraene-1,3,24-triol,24-cyclopropyl-,(1α,3β,5Z,7E,22E,24S)-;(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R,2E,4S)-4-Cyclopropyl-4-hydroxy-1-methyl-2-buten-1-yl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-1,3-cyclohexanediol;MC 903;Calcipotriol;Dovonex;Daivonex;Calcipotriene;Calciptriol;Psorcutan;PRI 2201;112828-00-9
Categories:
Active Pharmaceutical Ingredients > Specialty Drugs

Description

White Crystalline SolidCalcipotriol is a topical vitaminD3 derivative effective in the treatment of psoriasis vulgaris. The drug acts by binding to vitamin D3 receptors in the skin keratinocytes, producing an elevation in cell differentiation and a reduction in cell proliferation. Although its efficacy is comparable to calcitriol, calcipotriol exhibits at least 100 times less effect on calcium metabolism in rats.

Calcipotriol Basic Attributes

Molecular Weight：

412.6

Exact Mass：

412.60

EC Number：

1806241-263-5

DSSTox ID：

DTXSID0046648

HScode：

2906195000

Characteristics

PSA：

60.69000

XLogP3：

5.43

Appearance：

white crystalline solid

Density：

1.12±0.1 g/cm3(Predicted)

Melting Point：

166-168 °C

Boiling Point：

582.0±50.0 °C(Predicted)

Flash Point：

250.6±24.7 °C

Refractive Index：

1.580

Water Solubility：

DMSO: soluble15mg/mL, clear

Storage Conditions：

Desiccate at -20°C

Vapor Pressure：

5.74E-16mmHg at 25°C

Safety Information

Transport codes：

UN 2811 6.1 / PGIII

wgk germany：

hazard class code：

36/37/38

safety instructions：

Marks：

GHS Classification：

|Danger|H300 (75%): Fatal if swallowed [Danger Acute toxicity, oral]|P201, P260, P261, P262, P263, P264, P270, P271, P280, P284, P301+P310, P302+P350, P302+P352, P304+P340, P305+P351+P338, P308+P313, P310, P312, P314, P320, P321, P322, P330, P332+P313, P337+P313, P361, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 4 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.|H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]|P260, P264, P270, P271, P280, P284, P301+P310, P302+P352, P304+P340, P310, P312, P314, P320, P321, P322, P330, P361, P363, P403+P233, P405, and P501|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Calcipotriol Use and Manufacturing

A labelled antipsoriatic. A vitamin D3 analogue with low calcemic activity.

Computed Properties

Molecular Weight:412.6
XLogP3:4.3
Hydrogen Bond Donor Count:3
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:5
Exact Mass:412.29774513
Monoisotopic Mass:412.29774513
Topological Polar Surface Area:60.7
Heavy Atom Count:30
Complexity:743
Undefined Atom Stereocenter Count:7
Undefined Bond Stereocenter Count:3
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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