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CAS 36861-47-9 3-(4-Methylbenzylidene)camphor molecular structure lightbox
CAS RN: 36861-47-9

3-(4-Methylbenzylidene)camphor

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6 package records5 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260424 100g In stock Shenzhen, Tianjin Inquiry
Batchno.20260501 1g In stock Shanghai, Chengdu Inquiry
Batchno.20250331 1kg Out of stock Inquiry
Batchno.20260413 25g In stock Shanghai Inquiry
Batchno.20250512 500g In stock Shenzhen Inquiry
Batchno.20260515 5g In stock Shanghai Inquiry
  • Product code: ICTM3357
  • Purity/Analytical Methods: >98.0%(GC)
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36861-47-9 / 1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one

Standard CAS: 36861-47-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
36861-47-9
Multi CAS
Yes
Molecular Formula
C18H22O
Molecular Weight
254.400000
Exact Mass
254.167065
InChI
InChI=1S/C18H22O/c1-12-5-7-13(8-6-12)11-14-15-9-10-18(4,16(14)19)17(15,2)3/h5-8,11,15H,9-10H2,1-4H3
InChIKey
HEOCBCNFKCOKBX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
78.78
TPSA
17.07

LogP / Solubility

WLOGP
4.4
MLOGP
3.88
XLogP3
4.5
Consensus LogP
4.26
Log S (ESOL)
-4.36
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.83
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.09
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)
-1.15

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
4.5

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