CAS RN: 38350-87-7
4-Heptylbenzoic Acid
Product Availability
Choose a grade to view its available package options.
5 package records5 with current stock2 grade groups
- Product code: ICTH0774
- Purity/Analytical Methods: >95.0%(GC)(T)
38350-87-7 / 4-heptylbenzoic acid
Basic Information
CAS
38350-87-7
Multi CAS
Yes
Molecular Formula
C14H20O2
Molecular Weight
220.310000
Exact Mass
220.146330
InChI
InChI=1S/C14H20O2/c1-2-3-4-5-6-7-12-8-10-13(11-9-12)14(15)16/h8-11H,2-7H2,1H3,(H,15,16)
InChIKey
VSUKEWPHURLYTK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
7
H-bond acceptors
1
H-bond donors
1
Molar refractivity
65.86
TPSA
37.3
LogP / Solubility
WLOGP
3.9
MLOGP
3.43
XLogP3
5.6
Consensus LogP
4.31
Log S (ESOL)
-3.48
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.18
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.17
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)
-1.3
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
