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CAS 105854-65-7 1-Cyclohexene-1-carboxaldehyde, 2-chloro-5,5-dimethyl- molecular structure lightbox
CAS RN: 105854-65-7

1-Cyclohexene-1-carboxaldehyde, 2-chloro-5,5-dimethyl-

  • Product code: SSC-007526
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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 105854-65-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

105854-65-7 / 2-chloro-5,5-dimethylcyclohexene-1-carbaldehyde

2-Chloro-5,5-dimethyl-1-cyclohexenecarbaldehyde | MFCD24135359 | 2-chloro-5,5-dimethyl-cyclohexene-1-carbaldehyde

Standard CAS: 105854-65-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
105854-65-7
Multi CAS
No
Molecular Formula
C9H13ClO
Molecular Weight
172.650000
Exact Mass
172.065493
SMILES
CC1(CCC(=C(C1)C=O)Cl)C
InChI
InChI=1S/C9H13ClO/c1-9(2)4-3-8(10)7(5-9)6-11/h6H,3-5H2,1-2H3
InChIKey
MINMDMBMSALMKL-UHFFFAOYSA-N
Synonyms
2-Chloro-5,5-dimethyl-1-cyclohexenecarbaldehyde MFCD24135359 2-chloro-5,5-dimethyl-cyclohexene-1-carbaldehyde 2-chloro-5,5-dimethylcyclohex-1-ene-1-carbaldehyde SCHEMBL1567169

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.67
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
46.58
TPSA
17.07

LogP / Solubility

WLOGP
2.89
MLOGP
2.54
XLogP3
2.5
Consensus LogP
2.64
Log S (ESOL)
-2.66
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.06
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.3
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)
-1.72

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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