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CAS 827612-81-7 3-(3-Methoxyphenyl)propanoic acid molecular structure lightbox
CAS RN: 827612-81-7

3-(3-Methoxyphenyl)propanoic acid

  • Product code: SSC-190815
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 827612-81-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

827612-81-7 / 1-(phenylcarbamoyl)piperidine-3-carboxylic acid

Standard CAS: 827612-81-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
827612-81-7
Multi CAS
No
Molecular Formula
C13H16N2O3
Molecular Weight
248.280000
Exact Mass
248.116092
InChI
InChI=1S/C13H16N2O3/c16-12(17)10-5-4-8-15(9-10)13(18)14-11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2,(H,14,18)(H,16,17)
InChIKey
UKCJZGIJDOLOQJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
67.39
TPSA
69.64

LogP / Solubility

WLOGP
2.02
MLOGP
1.78
XLogP3
1.1
Consensus LogP
1.63
Log S (ESOL)
-2.76
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.05
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.19
Class (SILICOS-IT)
Poorly 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)
-2.8

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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