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CAS 111376-50-2 3-[3-(Methoxycarbonyl)phenyl]propanoic acid molecular structure lightbox
CAS RN: 111376-50-2

3-[3-(Methoxycarbonyl)phenyl]propanoic acid

  • Product code: SSC-012136
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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, 1g
  • 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 111376-50-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

111376-50-2 / 3-(3-methoxycarbonylphenyl)propanoic acid

3-[3-(methoxycarbonyl)phenyl]propanoic acid | 3-(3-(methoxycarbonyl)phenyl)propanoic acid | RefChem:491643

Standard CAS: 111376-50-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
111376-50-2
Multi CAS
No
Molecular Formula
C11H12O4
Molecular Weight
208.210000
Exact Mass
208.073559
SMILES
COC(=O)C1=CC=CC(=C1)CCC(=O)O
InChI
InChI=1S/C11H12O4/c1-15-11(14)9-4-2-3-8(7-9)5-6-10(12)13/h2-4,7H,5-6H2,1H3,(H,12,13)
InChIKey
OFPPVELHHQODQJ-UHFFFAOYSA-N
Synonyms
3-[3-(methoxycarbonyl)phenyl]propanoic acid 3-(3-(methoxycarbonyl)phenyl)propanoic acid RefChem:491643 886-100-2 3-(3-methoxycarbonylphenyl)propanoic Acid

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
2.2
Consensus LogP
1.67
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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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