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CAS 1126-27-8 4-CYCLOPROPYLBENZONITRILE molecular structure lightbox
CAS RN: 1126-27-8

4-CYCLOPROPYLBENZONITRILE

  • Product code: SSC-012950
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g, 10g
  • Available purity: >95%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1126-27-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 1 In Stock Hong Kong Inquiry
0.25g >95% 1 In Stock Hong Kong Inquiry
1g >95% 1 In Stock Shanghai Inquiry
5g >95% 0 Out of Stock Shenzhen Inquiry
10g >95% 0 Out of Stock Hong Kong Inquiry

1126-27-8 / 4-cyclopropylbenzonitrile

4-cyclopropylbenzonitrile | DTXSID90462552 | RefChem:292315

Standard CAS: 1126-27-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1126-27-8
Multi CAS
No
Molecular Formula
C10H9N
Molecular Weight
143.180000
Exact Mass
143.073499
SMILES
C1CC1C2=CC=C(C=C2)C#N
InChI
InChI=1S/C10H9N/c11-7-8-1-3-9(4-2-8)10-5-6-10/h1-4,10H,5-6H2
InChIKey
HJWMALLDRPONGB-UHFFFAOYSA-N
Synonyms
4-cyclopropylbenzonitrile DTXSID90462552 RefChem:292315 DTXCID80413371 872-939-1

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
43.13
TPSA
23.79

LogP / Solubility

WLOGP
2.44
MLOGP
2.14
XLogP3
2.6
Consensus LogP
2.39
Log S (ESOL)
-2.6
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.49
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.73
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)
-1.86

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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