CAS RN: 98-89-5
Cyclohexanecarboxylic Acid
Product Availability
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4 package records4 with current stock1 grade group
- Product code: SSC-212466
Verified Factory Data
Supply Overview & Packaging Options
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- Pack sizes on record: 25g, 100g, 500g, 1000g
- Available purity: ≥98%
- Inventory rows with stock: 2
- Bulk packaging: confirmed by inquiry
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98-89-5 / cyclohexanecarboxylic acid
Basic Information
CAS
98-89-5
Multi CAS
Yes
Molecular Formula
C7H12O2
Molecular Weight
128.170000
Exact Mass
128.083730
InChI
InChI=1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)
InChIKey
NZNMSOFKMUBTKW-UHFFFAOYSA-N
Physical Properties
Melting Point
31 - 32 °C
Boiling Point
232.00 to 233.00 °C. @ 760.00 mm Hg
Density
1.029-1.037
Physical Description
Odorless solid or liquid with a valerian odor; mp = 29 deg C; [Merck Index] White crystalline solid; mp = 29-31 deg C;
Solid
White solid; rum, raisins, fruity, fatty sweet odour
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.86
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
34.21
TPSA
37.3
LogP / Solubility
WLOGP
1.65
MLOGP
1.44
XLogP3
1.9
Consensus LogP
1.66
Log S (ESOL)
-1.61
Class (ESOL)
Soluble
Log S (Ali)
-1.8
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.98
Class (SILICOS-IT)
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)
-2.33
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
