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CAS 1088994-22-2 5-methyl-2-(pyrimidin-2-yl)benzoic acid molecular structure lightbox
CAS RN: 1088994-22-2

5-methyl-2-(pyrimidin-2-yl)benzoic acid

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250824 50mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: SSC-010090
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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: ＞97%
  • 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 1088994-22-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

1088994-22-2 / 5-methyl-2-pyrimidin-2-ylbenzoic acid

Methyl 2-(2-cyano-1H-indol-3-yl)acetate | MFCD24564266 | 1H-Indole-3-acetic acid, 2-cyano-, methyl ester

Standard CAS: 1088994-22-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1088994-22-2
Multi CAS
Yes
Molecular Formula
C12H10N2O2
Molecular Weight
214.220000
Exact Mass
214.074228
SMILES
CC1=CC(=C(C=C1)C2=NC=CC=N2)C(=O)O
InChI
InChI=1S/C12H10N2O2/c1-8-3-4-9(10(7-8)12(15)16)11-13-5-2-6-14-11/h2-7H,1H3,(H,15,16)
InChIKey
WKBKHXGASBZRMI-UHFFFAOYSA-N
Synonyms
Methyl 2-(2-cyano-1H-indol-3-yl)acetate MFCD24564266 1H-Indole-3-acetic acid, 2-cyano-, methyl ester SCHEMBL13246948 AKOS037649034

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
59.16
TPSA
63.08

LogP / Solubility

WLOGP
2.15
MLOGP
1.89
XLogP3
1.8
Consensus LogP
1.95
Log S (ESOL)
-2.95
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.87
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.08
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)
-2.5

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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