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CAS 124276-75-1 1-(2-BROMO-PHENYL)-CYCLOPROPANECARBONITRILE molecular structure lightbox
CAS RN: 124276-75-1

1-(2-BROMO-PHENYL)-CYCLOPROPANECARBONITRILE

  • Product code: SSC-028176
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 124276-75-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shanghai Inquiry

124276-75-1 / 1-(2-bromophenyl)cyclopropane-1-carbonitrile

Standard CAS: 124276-75-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
124276-75-1
Multi CAS
No
Molecular Formula
C10H8BrN
Molecular Weight
222.080000
Exact Mass
220.984010
SMILES
C1CC1(C#N)C2=CC=CC=C2Br
InChI
InChI=1S/C10H8BrN/c11-9-4-2-1-3-8(9)10(7-12)5-6-10/h1-4H,5-6H2
InChIKey
QGRRKIFTSXBLNX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
50.67
TPSA
23.79

LogP / Solubility

WLOGP
3
MLOGP
2.65
XLogP3
2.6
Consensus LogP
2.75
Log S (ESOL)
-3.41
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.55
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.72
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)
-1.94

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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