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CAS 1202-81-9 4-phenyltetrahydro-2H-pyran-4-carbonitrile molecular structure lightbox
CAS RN: 1202-81-9

4-phenyltetrahydro-2H-pyran-4-carbonitrile

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  • Product code: starshine_CAS1202-81-9
  • Purity/Analytical Methods: >99.0%
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1202-81-9 / 4-phenyloxane-4-carbonitrile

4-Phenyltetrahydro-2H-pyran-4-carbonitrile | 4-phenyloxane-4-carbonitrile | 2H-Pyran-4-carbonitrile,tetrahydro-4-phenyl-

Standard CAS: 1202-81-9 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1202-81-9
Multi CAS
Yes
Molecular Formula
C12H13NO
Molecular Weight
187.240000
Exact Mass
187.099714
SMILES
C1COCCC1(C#N)C2=CC=CC=C2
InChI
InChI=1S/C12H13NO/c13-10-12(6-8-14-9-7-12)11-4-2-1-3-5-11/h1-5H,6-9H2
InChIKey
JQZWMLYXWOBPCV-UHFFFAOYSA-N
Synonyms
4-Phenyltetrahydro-2H-pyran-4-carbonitrile 4-phenyloxane-4-carbonitrile 2H-Pyran-4-carbonitrile,tetrahydro-4-phenyl- tetrahydro-4-phenyl-2H-Pyran-4-carbonitrile MFCD00085697

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
53.79
TPSA
33.02

LogP / Solubility

WLOGP
2.26
MLOGP
1.99
XLogP3
1.8
Consensus LogP
2.02
Log S (ESOL)
-2.67
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.73
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.87
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.26

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P321, P330, P405, and P501

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