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CAS 199102-70-0 3-(4-ISOPROPYLPHENYL)-3-OXOPROPANENITRILE molecular structure lightbox
CAS RN: 199102-70-0

3-(4-ISOPROPYLPHENYL)-3-OXOPROPANENITRILE

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Batchno.20260407 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS199102-70-0
  • Purity/Analytical Methods: >99.0%
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199102-70-0 / 3-oxo-3-(4-propan-2-ylphenyl)propanenitrile

Standard CAS: 199102-70-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
199102-70-0
Multi CAS
No
Molecular Formula
C12H13NO
Molecular Weight
187.240000
Exact Mass
187.099714
SMILES
CC(C)C1=CC=C(C=C1)C(=O)CC#N
InChI
InChI=1S/C12H13NO/c1-9(2)10-3-5-11(6-4-10)12(14)7-8-13/h3-6,9H,7H2,1-2H3
InChIKey
WHPGQMYJLCNLLE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
55.09
TPSA
40.86

LogP / Solubility

WLOGP
2.91
MLOGP
2.56
XLogP3
2.9
Consensus LogP
2.79
Log S (ESOL)
-2.95
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.19
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.65
Class (SILICOS-IT)
Poorly 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)
-1.8

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)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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