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CAS 81329-74-0 2-(methoxycarbonyl)benzenepropanoic acid molecular structure lightbox
CAS RN: 81329-74-0

2-(methoxycarbonyl)benzenepropanoic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260112 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS81329-74-0
  • Purity/Analytical Methods: >99.0%
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81329-74-0 / 3-(2-methoxycarbonylphenyl)propanoic acid

Standard CAS: 81329-74-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
81329-74-0
Multi CAS
No
Molecular Formula
C11H12O4
Molecular Weight
208.210000
Exact Mass
208.073559
InChI
InChI=1S/C11H12O4/c1-15-11(14)9-5-3-2-4-8(9)6-7-10(12)13/h2-5H,6-7H2,1H3,(H,12,13)
InChIKey
RRQCXVACIPBWHE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
53.74
TPSA
63.6

LogP / Solubility

WLOGP
1.49
MLOGP
1.31
XLogP3
2.1
Consensus LogP
1.63
Log S (ESOL)
-2.1
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.34
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.73
Class (SILICOS-IT)
Moderately 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)
-2.93

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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