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CAS 1228837-05-5 4′-Chloro-5,5-diMethyl-3,4,5,6-tetrahydro-[1,1′-biphenyl]-2-carbaldehyde molecular structure lightbox
CAS RN: 1228837-05-5

4′-Chloro-5,5-diMethyl-3,4,5,6-tetrahydro-[1,1′-biphenyl]-2-carbaldehyde

  • Product code: SSC-026535
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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: 10g
  • 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 1228837-05-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g ≥95% 0 Out of Stock Shanghai Inquiry

1228837-05-5 / 2-(4-chlorophenyl)-4,4-dimethylcyclohexene-1-carbaldehyde

Standard CAS: 1228837-05-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1228837-05-5
Multi CAS
No
Molecular Formula
C15H17ClO
Molecular Weight
248.750000
Exact Mass
248.096793
SMILES
CC1(CCC(=C(C1)C2=CC=C(C=C2)Cl)C=O)C
InChI
InChI=1S/C15H17ClO/c1-15(2)8-7-12(10-17)14(9-15)11-3-5-13(16)6-4-11/h3-6,10H,7-9H2,1-2H3
InChIKey
OOUSVDAPSBFSBR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
72.07
TPSA
17.07

LogP / Solubility

WLOGP
4.5
MLOGP
3.97
XLogP3
4.1
Consensus LogP
4.19
Log S (ESOL)
-4.35
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.85
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.25
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.04

Drug-likeness / Medicinal Chemistry

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

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