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CAS 59736-57-1 BENZOIC ACID 2-METHYLPENTYL ESTER molecular structure lightbox
CAS RN: 59736-57-1

BENZOIC ACID 2-METHYLPENTYL ESTER

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260621 250mg / 1g / 5g / 25g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS59736-57-1
  • Purity/Analytical Methods: >99.0%
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59736-57-1 / 2-methylpentyl benzoate

Standard CAS: 59736-57-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
59736-57-1
Multi CAS
Yes
Molecular Formula
C13H18O2
Molecular Weight
206.280000
Exact Mass
206.130680
InChI
InChI=1S/C13H18O2/c1-3-7-11(2)10-15-13(14)12-8-5-4-6-9-12/h4-6,8-9,11H,3,7,10H2,1-2H3
InChIKey
OUNXTLNEKZMJFY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
60.8
TPSA
26.3

LogP / Solubility

WLOGP
3.28
MLOGP
2.89
XLogP3
4.5
Consensus LogP
3.56
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.62
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.32
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)
-1.65

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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