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CAS 1179362-36-7 4′-ForMyl-2′-Methyl-[1,1′-biphenyl]-4-carboxylic acid molecular structure lightbox
CAS RN: 1179362-36-7

4′-ForMyl-2′-Methyl-[1,1′-biphenyl]-4-carboxylic acid

  • Product code: SSC-017789
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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: 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 1179362-36-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1179362-36-7 / 4-(4-formyl-2-methylphenyl)benzoic acid

4'-Formyl-2'-methyl-[1,1'-biphenyl]-4-carboxylic acid | 4'-Formyl-2'-methyl-(1,1'-biphenyl)-4-carboxylic acid | RefChem:506130

Standard CAS: 1179362-36-7 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1179362-36-7
Multi CAS
Yes
Molecular Formula
C15H12O3
Molecular Weight
240.250000
Exact Mass
240.078644
SMILES
CC1=C(C=CC(=C1)C=O)C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C15H12O3/c1-10-8-11(9-16)2-7-14(10)12-3-5-13(6-4-12)15(17)18/h2-9H,1H3,(H,17,18)
InChIKey
GDJPELJDSACTQZ-UHFFFAOYSA-N
Synonyms
4'-Formyl-2'-methyl-[1,1'-biphenyl]-4-carboxylic acid 4'-Formyl-2'-methyl-(1,1'-biphenyl)-4-carboxylic acid RefChem:506130 865-712-3 4-(4-formyl-2-methylphenyl)benzoic acid

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
68.96
TPSA
54.37

LogP / Solubility

WLOGP
3.17
MLOGP
2.8
XLogP3
2.9
Consensus LogP
2.96
Log S (ESOL)
-3.62
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.82
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.22
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)
-1.93

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
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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