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CAS 109963-61-3 Methyl 4-(4-formylphenyl)benzoate molecular structure lightbox
CAS RN: 109963-61-3

Methyl 4-(4-formylphenyl)benzoate

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  • Product code: starshine_CAS109963-61-3
  • Purity/Analytical Methods: >99.0%
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109963-61-3 / 4-(4-methoxycarbonylphenyl)benzoic acid

4-[4-(methoxycarbonyl)phenyl]benzoic acid | 4-(4-(methoxycarbonyl)phenyl)benzoic acid | RefChem:513779

Standard CAS: 109963-61-3 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
109963-61-3
Multi CAS
Yes
Molecular Formula
C15H12O4
Molecular Weight
256.250000
Exact Mass
256.073559
SMILES
COC(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C15H12O4/c1-19-15(18)13-8-4-11(5-9-13)10-2-6-12(7-3-10)14(16)17/h2-9H,1H3,(H,16,17)
InChIKey
LIKHRLCRYVOFEK-UHFFFAOYSA-N
Synonyms
4-[4-(methoxycarbonyl)phenyl]benzoic acid 4-(4-(methoxycarbonyl)phenyl)benzoic acid RefChem:513779 832-200-6 4-(4-Methoxycarbonylphenyl)benzoic acid

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
70.18
TPSA
63.6

LogP / Solubility

WLOGP
2.84
MLOGP
2.5
XLogP3
3.5
Consensus LogP
2.95
Log S (ESOL)
-3.49
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.71
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.04
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.27

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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