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CAS 106916-72-7 2-ISOPROPYL-5-METHYLCYCLOHEXYL CHLOROACETATE molecular structure lightbox
CAS RN: 106916-72-7

2-ISOPROPYL-5-METHYLCYCLOHEXYL CHLOROACETATE

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3 package records0 with current stock1 grade group
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Batchno.20251013 100mg Out of stock Inquiry
Batchno.20250706 250mg Out of stock Inquiry
Batchno.20260105 50mg Out of stock Inquiry
  • Product code: starshine_CAS106916-72-7
  • Purity/Analytical Methods: >99.0%
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106916-72-7 / (5-methyl-2-propan-2-ylcyclohexyl) 2-chloroacetate

2-ISOPROPYL-5-METHYLCYCLOHEXYL 2-CHLOROACETATE | 5-methyl-2-(propan-2-yl)cyclohexyl 2-chloroacetate | (5-methyl-2-propan-2-ylcyclohexyl) 2-chloroacetate

Standard CAS: 106916-72-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
106916-72-7
Multi CAS
No
Molecular Formula
C12H21ClO2
Molecular Weight
232.740000
Exact Mass
232.123008
SMILES
CC1CCC(C(C1)OC(=O)CCl)C(C)C
InChI
InChI=1S/C12H21ClO2/c1-8(2)10-5-4-9(3)6-11(10)15-12(14)7-13/h8-11H,4-7H2,1-3H3
InChIKey
XHQPKRVACXDVNV-UHFFFAOYSA-N
Synonyms
2-ISOPROPYL-5-METHYLCYCLOHEXYL 2-CHLOROACETATE 5-methyl-2-(propan-2-yl)cyclohexyl 2-chloroacetate (5-methyl-2-propan-2-ylcyclohexyl) 2-chloroacetate Chloro-acetic acid 2-isopropyl-5-methyl-cyclohexyl ester menthyl chloroacetate

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.92
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
61.94
TPSA
26.3

LogP / Solubility

WLOGP
3.23
MLOGP
2.85
XLogP3
4.2
Consensus LogP
3.43
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.8
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.21
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)
-1.85

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

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P260, P261, P264, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P363, P403+P233, P405, and P501

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