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CAS 1314760-71-8 1-(4-BroMo-3-Methylphenyl)cyclopropane-1-carbonitrile molecular structure lightbox
CAS RN: 1314760-71-8

1-(4-BroMo-3-Methylphenyl)cyclopropane-1-carbonitrile

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250618 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1314760-71-8
  • Purity/Analytical Methods: >99.0%
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1314760-71-8 / 1-(4-bromo-3-methylphenyl)cyclopropane-1-carbonitrile

Standard CAS: 1314760-71-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1314760-71-8
Multi CAS
No
Molecular Formula
C11H10BrN
Molecular Weight
236.110000
Exact Mass
234.999660
SMILES
CC1=C(C=CC(=C1)C2(CC2)C#N)Br
InChI
InChI=1S/C11H10BrN/c1-8-6-9(2-3-10(8)12)11(7-13)4-5-11/h2-3,6H,4-5H2,1H3
InChIKey
XAIQSXRKYAMDRT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
55.4
TPSA
23.79

LogP / Solubility

WLOGP
3.31
MLOGP
2.92
XLogP3
3
Consensus LogP
3.08
Log S (ESOL)
-3.67
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.89
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.06
Class (SILICOS-IT)
Slightly 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)
-1.81

Drug-likeness / Medicinal Chemistry

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

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