CAS 1173-13-3 Previtamin D3 (HCID 5281058)

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Basic information

CAS: 1173-13-3
Standard SMILES: CC1=C(/C=C\C2=CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]23)C[C@@H](O)CC1
InChIKey: YUGCAAVRZWBXEQ-WHTXLNIXSA-N
Molecular formula: C27H44O
Average molar mass: 384.6 g/mol
Monoisotopic mass: 384.33921602

Names & identifiers

Preferred name: Previtamin D3
IUPAC: (1S)-3-[(Z)-2-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol
English name: (3beta,6Z)-9,10-secocholesta-5(10),6,8-trien-3-ol
Molecular formula: C27H44O
Molecular weight: 384.64

Names & synonyms

previtamin D3Previtamin D(3)1173-13-3PrecholecalciferolPrecalciferolPrevitamin Dpre-vitamin D3(6Z)-tacalciolHDA46400N5(6Z)-(3S)-9,10-seco-5(10),6,8-cholestatrien-3-olCHEBI:8403DTXSID90862573

Show more names

Precalciferol (PrevitaMin D3)6Z)-98-trien-3-olPrecalciferol3Einecs 214-634-2Previtamin D3 (>PrevitaMin D3 (>80%)

(3S,6Z)-9,10-secocholesta-5(10),6,8-trien-3-oltachysterol(3)RefChem:868495DTXCID401527057(1S)-3-((Z)-2-((1R,7aR)-7a-methyl-1-((2R)-6-methylheptan-2-yl)-1,2,3,3a,6,7-hexahydroinden-4-yl)ethenyl)-4-methylcyclohex-3-en-1-ol1,25-dihydroxy-3-epi-19-nor-previtamin D3214-634-2Previtamin D3 (>80%)

Database identifiers

CAS: 1173-13-3
PubChem CID: 5281058
DTXSID: DTXSID90862573
ChEBI: CHEBI:8403

Properties

Computed structural properties

XLogP: 7.7
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 7
Heavy atoms: 28
Formal charge: 0
Complexity: 622

Physicochemical properties

Boiling point: 496 · 496.0±24.0 °C(Predicted)
Density: 1.017 · 1.017±0.06 g/cm3(Predicted)
storage temp.: -20 °C, · -20°C, protect from light, stored under nitrogen
solubility: 10 mM · DMSO: 10 mM
form: An oil
pka: 14.84 · 14.84±0.60(Predicted)
color: Colorless to light yellow
Stability: Light Sensitive, Temperature Sensitive
InChIKey: YUGCAAVRZWBXEQ-WHTXLNIXSA-N
SMILES: [C@H]1(O)CCC(C)=C(/C=C\C2=CCC[C@@]3(C)[C@@]2([H])CC[C@@H]3[C@H](C)CCCC(C)C)C1
FDA UNII: 46400 N5 · HDA46400N5
Symbol(GHS): 6 · GHS06,GHS08
Signal word: Danger
Hazard statements: 300 · H300+H310+H330-H361
Precautionary statements: 201 · P201-P202-P260-P262-P264-P270-P271-P280-P284-P301+P310-P330-P302+P352-P304+P340-P308+P313-P320-P361+P364-P403+P233-P405-P501

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H300+H310+H330 (100%): Fatal if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]；H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]；H310 (100%): Fatal in contact with skin [Danger Acute toxicity, dermal]；H330 (100%): Fatal if inhaled [Danger Acute toxicity, inhalation]；H373 (100%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]

P260, P262, P264, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P316, P319, P320, P321, P330, P361+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 2 (100%)；Acute Tox. 2 (100%)；Acute Tox. 2 (100%)；STOT RE 2 (100%)

Safety data

hs_code: 29362900
Signal word: Danger
Symbol(GHS): GHS06,GHS08
Hazard statements: H300+H310+H330-H361
Precautionary statements: P201-P202-P260-P262-P264-P270-P271-P280-P284-P301+P310-P330-P302+P352-P304+P340-P308+P313-P320-P361+P364-P403+P233-P405-P501

Chemistry & industry

Applications · 1 item

UsesVitamin D3 (V676045) isomer. Vitamin D3 mediates intestinal calcium absorbtion, bone calcium metabolism and many other processes. During exposure to sunlight 7-dehydrocholesterol in converted to pre-vitamin D3, which undergoes a rapid transformation within the plasma membrane to vitamin D3.