CAS RN: 108235-80-9
Cyclohexanecarbonyl chloride, 5-methyl-2-(1-methylethyl)-, (1R,2S,5R)- (9CI)
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250815 | 250mg / 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS108235-80-9
- Purity/Analytical Methods: >99.0%
108235-80-9 / (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carbonyl chloride
(1R,2S,5R)-2-isopropyl-5-methylcyclohexanecarbonyl chloride | (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carbonyl chloride | Cyclohexanecarbonyl chloride, 5-methyl-2-(1-methylethyl)-, (1R,2S,5R)-
Basic Information
CAS
108235-80-9
Multi CAS
Yes
Molecular Formula
C11H19ClO
Molecular Weight
202.720000
Exact Mass
202.112443
SMILES
C[C@@H]1CC[C@H]([C@@H](C1)C(=O)Cl)C(C)C
InChI
InChI=1S/C11H19ClO/c1-7(2)9-5-4-8(3)6-10(9)11(12)13/h7-10H,4-6H2,1-3H3/t8-,9+,10-/m1/s1
InChIKey
XZZVZSVCQGUKOJ-KXUCPTDWSA-N
Synonyms
(1R,2S,5R)-2-isopropyl-5-methylcyclohexanecarbonyl chloride
(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carbonyl chloride
Cyclohexanecarbonyl chloride, 5-methyl-2-(1-methylethyl)-, (1R,2S,5R)-
XZZVZSVCQGUKOJ-KXUCPTDWSA-N
(1R,3R,4S)-p-Menthane-3-carboxylic acid chloride
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.91
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
55.69
TPSA
17.07
LogP / Solubility
WLOGP
3.46
MLOGP
3.05
XLogP3
4.3
Consensus LogP
3.6
Log S (ESOL)
-3.14
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.72
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.09
Class (SILICOS-IT)
Slightly 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)
-1.5
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
3
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