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CAS 61010-04-6 2-chloro-3-(hydroxyMethylene)cyclohex-1-enecarbaldehyde molecular structure lightbox
CAS RN: 61010-04-6

2-chloro-3-(hydroxyMethylene)cyclohex-1-enecarbaldehyde

  • Product code: SSC-169749
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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 61010-04-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

61010-04-6 / (3Z)-2-chloro-3-(hydroxymethylidene)cyclohexene-1-carbaldehyde

Standard CAS: 61010-04-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
61010-04-6
Multi CAS
Yes
Molecular Formula
C8H9CLO2
Molecular Weight
172.610000
Exact Mass
172.029107
InChI
InChI=1S/C8H9ClO2/c9-8-6(4-10)2-1-3-7(8)5-11/h4-5,10H,1-3H2/b6-4-
InChIKey
JWUQFQYYMGMPKE-XQRVVYSFSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.38
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
43.51
TPSA
37.3

LogP / Solubility

WLOGP
2.3
MLOGP
2.02
XLogP3
1.1
Consensus LogP
1.81
Log S (ESOL)
-2.3
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.64
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.81
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)
-2.14

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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