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CAS 173737-04-7 3-(5,6-DIMETHYL-1H-BENZOIMIDAZOL-2-YL)-PROPIONIC ACID molecular structure lightbox
CAS RN: 173737-04-7

3-(5,6-DIMETHYL-1H-BENZOIMIDAZOL-2-YL)-PROPIONIC ACID

  • Product code: SSC-076280
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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: 0.1g, 0.25g, 1g
  • Available purity: >95%
  • Inventory rows with stock: 3
  • 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 173737-04-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 2 In Stock Shenzhen Inquiry
0.25g >95% 2 In Stock Hong Kong Inquiry
1g >95% 2 In Stock Shanghai Inquiry

173737-04-7 / 3-(5,6-dimethyl-1H-benzimidazol-2-yl)propanoic acid

Standard CAS: 173737-04-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
173737-04-7
Multi CAS
No
Molecular Formula
C12H14N2O2
Molecular Weight
218.250000
Exact Mass
218.105528
SMILES
CC1=CC2=C(C=C1C)N=C(N2)CCC(=O)O
InChI
InChI=1S/C12H14N2O2/c1-7-5-9-10(6-8(7)2)14-11(13-9)3-4-12(15)16/h5-6H,3-4H2,1-2H3,(H,13,14)(H,15,16)
InChIKey
KWHVMRSTWKAEKR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
61.52
TPSA
65.98

LogP / Solubility

WLOGP
2.2
MLOGP
1.94
XLogP3
2
Consensus LogP
2.05
Log S (ESOL)
-2.8
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.94
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.26
Class (SILICOS-IT)
Poorly 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)
-2.49

Drug-likeness / Medicinal Chemistry

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

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