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CAS 106435-53-4 Quinoxaline, 2-(chloromethyl)- molecular structure lightbox
CAS RN: 106435-53-4

Quinoxaline, 2-(chloromethyl)-

  • Product code: SSC-008101
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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 106435-53-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Shanghai Inquiry

106435-53-4 / 2-(chloromethyl)quinoxaline

3-chloro-6,7-dihydro-5H-Cyclopenta[c]pyridine-4-carbonitrile | 3-chloro-5H,6H,7H-cyclopenta[c]pyridine-4-carbonitrile | MFCD19690416

Standard CAS: 106435-53-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
106435-53-4
Multi CAS
Yes
Molecular Formula
C9H7ClN2
Molecular Weight
178.620000
Exact Mass
178.029776
SMILES
C1=CC=C2C(=C1)N=CC(=N2)CCl
InChI
InChI=1S/C9H7ClN2/c10-5-7-6-11-8-3-1-2-4-9(8)12-7/h1-4,6H,5H2
InChIKey
AAUVNJJBLOZTAO-UHFFFAOYSA-N
Synonyms
3-chloro-6,7-dihydro-5H-Cyclopenta[c]pyridine-4-carbonitrile 3-chloro-5H,6H,7H-cyclopenta[c]pyridine-4-carbonitrile MFCD19690416 SCHEMBL19212125 SCHEMBL30502798

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
10
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
49.1
TPSA
25.78

LogP / Solubility

WLOGP
2.37
MLOGP
2.08
XLogP3
1.6
Consensus LogP
2.02
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.73
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.91
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.13

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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