Basic information
- CAS
1434-54-4- Standard SMILES
CC(=O)[C@H]1[C@H](C#N)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C- InChIKey
VSBHRRMYCDQLJF-ZDNYCOCVSA-N- Molecular formula
- C22H31NO2
- Average molar mass
- 341.5 g/mol
- Monoisotopic mass
- 341.23547923
Overview
Pregnenolone 16alpha-carbonitrile is an aliphatic nitrile. It is functionally related to a pregnenolone.
Names & identifiers
- Preferred name
- Pregnenolone 16alpha-carbonitrile
- IUPAC
- (3S,8S,9S,10R,13S,14S,16R,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-16-carbonitrile
- English name
- 5-Pregnen-3beta-ol-20-one-16alpha-carbonitrile
- Molecular formula
- C22H31NO2
- Molecular weight
- 341.49
Names & synonyms
PREGNENOLONE CARBONITRILE1434-54-4Pregnenolone-16alpha-carbonitrilePregnenolone 16alpha-carbonitrileDTXSID70372623beta-Hydroxy-20-oxo-5-pregnene-16alpha-carbonitrileBA9WH84QAJ(3S,8S,9S,10R,13S,14S,16R,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-16-carbonitrileCHEBI:355913beta-hydroxy-20-oxopregn-5-ene-16alpha-carbonitrilePregnenolone 16 alpha CarbonitrilePregnenolone 16 alpha-Carbonitrile
Show more names
pcnU-1497516-alpha-cyanopregnenolonepregnenolone-16α-carbonitrilePregnenolone 16α-carbonitrile5-PREGNEN-16α-CYANO-3β-OL-20-ONE16α-Cyano-3β-hydroxypregn-5-en-20-one5-pregnen-3B-ol-20-one-16A-carbonitrile
DTXCID5017262Pregn-5-ene-16-carbonitrile, 3-hydroxy-20-oxo-, (3beta,16alpha)-SC4674SC-4674Carbonitrile, Pregnenolone(3S,8S,9S,10R,13S,14S,16R,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthrene-16-carbonitrile16 alpha-Carbonitrile, PregnenoloneRefChem:175851
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 61.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 673
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Collision Cross Section189.5 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID7037262]
Physicochemical properties
- Melting point
- 225 · 225-228 °C(Solv: methanol (67-56-1); benzene (71-43-2))
- Boiling point
- 508.5 · 508.5±50.0 °C(Predicted)
- Density
- 1.13 · 1.13±0.1 g/cm3(Predicted)
- Flash point
- 93 °C · 93 °C
- storage temp.
- 2 · 2-8°C
- solubility
- 1 mg/ml; · Acetonitrile: 1 mg/ml; Ethanol: 1 mg/ml; Methanol: 1 mg/ml
- form
- White to off-white solid.
- pka
- 14.95 · 14.95±0.70(Predicted)
- color
- White to off-white
- biological source
- synthetic (organic)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- rtecs
- TU4536500
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
UsesPregnenolone Carbonitrile is a glucocorticoid receptor antagonist that induces the expression of the CYP3A family of steroid hydroxylases and modulates sterol and bile acid biosynthesis in vivo. Pregnenolone Carbonitrile is an an activator of rat pregnane X receptor (PXR).
Suppliers32 total
艾吉析科技（上海）有限公司17717235263 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
上海优宁维生物科技股份有限公司15921930842 15921930842 · [email protected]
上海赛可锐生物科技有限公司021-58000709 13120558703 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
MedBio脉铂医药021-69568360 18916172912 · [email protected]
怀化市冰峰化工有限公司0745-2866851 17711757908 · [email protected]
上海浦洛凯医药科技有限公司17269768198 · [email protected]
銳迪國際科技有限公司18024082417 · [email protected]
上海维亦特生物科技有限公司15317051735 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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