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CAS 602261-91-6 2-CHLOROBENZYLISOCYANIDE molecular structure lightbox
CAS RN: 602261-91-6

2-CHLOROBENZYLISOCYANIDE

  • Product code: SSC-168803
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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: 1g
  • Available purity: ≥95%
  • 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 602261-91-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

602261-91-6 / 1-chloro-2-(isocyanomethyl)benzene

Standard CAS: 602261-91-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
602261-91-6
Multi CAS
Yes
Molecular Formula
C8H6CLN
Molecular Weight
151.590000
Exact Mass
151.018877
InChI
InChI=1S/C8H6ClN/c1-10-6-7-4-2-3-5-8(7)9/h2-5H,6H2
InChIKey
YSMCZJCJXWOYGD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
41.76
TPSA
4.36

LogP / Solubility

WLOGP
2.76
MLOGP
2.42
XLogP3
2.2
Consensus LogP
2.46
Log S (ESOL)
-2.9
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.8
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.06
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)
-1.69

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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