[email protected]
CAS 1154178-67-2 1-(3,5-DIMETHYLPHENYL)CYCLOPROPANE-1-CARBONITRILE molecular structure lightbox
CAS RN: 1154178-67-2

1-(3,5-DIMETHYLPHENYL)CYCLOPROPANE-1-CARBONITRILE

Product Availability

Choose a grade to view its available package options.

1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250208 100mg / 250mg / 1g Confirm by inquiry Shanghai 5-7 business days Inquiry
  • Product code: starshine_CAS1154178-67-2
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

1154178-67-2 / 1-(3,5-dimethylphenyl)cyclopropane-1-carbonitrile

1-(3,5-DIMETHYLPHENYL)CYCLOPROPANE-1-CARBONITRILE | RefChem:422957 | 995-689-6

Standard CAS: 1154178-67-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1154178-67-2
Multi CAS
No
Molecular Formula
C12H13N
Molecular Weight
171.240000
Exact Mass
171.104799
SMILES
CC1=CC(=CC(=C1)C2(CC2)C#N)C
InChI
InChI=1S/C12H13N/c1-9-5-10(2)7-11(6-9)12(8-13)3-4-12/h5-7H,3-4H2,1-2H3
InChIKey
LQJOSRLVRNJONX-UHFFFAOYSA-N
Synonyms
1-(3,5-DIMETHYLPHENYL)CYCLOPROPANE-1-CARBONITRILE RefChem:422957 995-689-6 MFCD11036662 1-(3,5-Dimethylphenyl)cyclopropanecarbonitrile

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
52.44
TPSA
23.79

LogP / Solubility

WLOGP
2.86
MLOGP
2.51
XLogP3
2.7
Consensus LogP
2.69
Log S (ESOL)
-2.98
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.03
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.27
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)
-1.73

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

Customers Also Viewed

Get In Touch

Contact Us