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CAS 116247-03-1 2-PYRID-3-YL-4,5-DIHYDRO-1,3-THIAZOLE-4-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 116247-03-1

2-PYRID-3-YL-4,5-DIHYDRO-1,3-THIAZOLE-4-CARBOXYLIC ACID

  • Product code: SSC-016354
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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 116247-03-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

116247-03-1 / 2-pyridin-3-yl-4,5-dihydro-1,3-thiazole-4-carboxylic acid

2-(Pyridin-3-yl)-4,5-dihydrothiazole-4-carboxylic acid | 2-Pyrid-3-yl-4,5-dihydro-1,3-thiazole-4-carboxylic acid | 2-(Pyridin-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid

Standard CAS: 116247-03-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
116247-03-1
Multi CAS
No
Molecular Formula
C9H8N2O2S
Molecular Weight
208.240000
Exact Mass
208.030649
SMILES
C1C(N=C(S1)C2=CN=CC=C2)C(=O)O
InChI
InChI=1S/C9H8N2O2S/c12-9(13)7-5-14-8(11-7)6-2-1-3-10-4-6/h1-4,7H,5H2,(H,12,13)
InChIKey
LJGAQGZEJDQDAU-UHFFFAOYSA-N
Synonyms
2-(Pyridin-3-yl)-4,5-dihydrothiazole-4-carboxylic acid 2-Pyrid-3-yl-4,5-dihydro-1,3-thiazole-4-carboxylic acid 2-(Pyridin-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid 2-Pyridin-3-yl-4,5-dihydro-thiazole-4-carboxylic acid 2-pyridin-3-yl-4,5-dihydro-1,3-thiazole-4-carboxylic acid

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
54.66
TPSA
62.55

LogP / Solubility

WLOGP
1.03
MLOGP
0.91
XLogP3
0.7
Consensus LogP
0.88
Log S (ESOL)
-1.96
Class (ESOL)
Soluble
Log S (Ali)
-2.01
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.11
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.26

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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