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CAS 108035-47-8 3-(1H-IMIDAZOL-1-YL)BENZOIC ACID molecular structure lightbox
CAS RN: 108035-47-8

3-(1H-IMIDAZOL-1-YL)BENZOIC ACID

  • Product code: SSC-009326
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.25g, 1g, 5g, 10g
  • Available purity: >97%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 108035-47-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g >97% 3 In Stock Hong Kong Inquiry
1g >97% 3 In Stock Shenzhen Inquiry
5g >97% 3 In Stock Shanghai Inquiry
10g >97% 3 In Stock Hong Kong Inquiry

108035-47-8 / 3-imidazol-1-ylbenzoic acid

3-(1H-imidazol-1-yl)benzoic acid | DTXSID00383764 | RefChem:273304

Standard CAS: 108035-47-8 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
108035-47-8
Multi CAS
Yes
Molecular Formula
C10H8N2O2
Molecular Weight
188.180000
Exact Mass
188.058578
SMILES
C1=CC(=CC(=C1)N2C=CN=C2)C(=O)O
InChI
InChI=1S/C10H8N2O2/c13-10(14)8-2-1-3-9(6-8)12-5-4-11-7-12/h1-7H,(H,13,14)
InChIKey
WXHAKCASYYCJED-UHFFFAOYSA-N
Synonyms
3-(1H-imidazol-1-yl)benzoic acid DTXSID00383764 RefChem:273304 DTXCID70334788 630-161-8

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
11
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
50.52
TPSA
55.12

LogP / Solubility

WLOGP
1.57
MLOGP
1.38
XLogP3
1.2
Consensus LogP
1.38
Log S (ESOL)
-2.45
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.24
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.43
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.75

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (33.3%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (33.3%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (33.3%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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