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CAS 17738-06-6 PYRIDIN-3-YL-CARBAMIC ACID PHENYL ESTER molecular structure lightbox
CAS RN: 17738-06-6

PYRIDIN-3-YL-CARBAMIC ACID PHENYL ESTER

  • Product code: SSC-077547
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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 17738-06-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

17738-06-6 / phenyl N-pyridin-3-ylcarbamate

Standard CAS: 17738-06-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17738-06-6
Multi CAS
No
Molecular Formula
C12H10N2O2
Molecular Weight
214.220000
Exact Mass
214.074228
SMILES
C1=CC=C(C=C1)OC(=O)NC2=CN=CC=C2
InChI
InChI=1S/C12H10N2O2/c15-12(14-10-5-4-8-13-9-10)16-11-6-2-1-3-7-11/h1-9H,(H,14,15)
InChIKey
ZBELOBHZQGHUNR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
60.33
TPSA
51.22

LogP / Solubility

WLOGP
2.69
MLOGP
2.37
XLogP3
2.4
Consensus LogP
2.49
Log S (ESOL)
-3.29
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.26
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.53
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)
-2.12

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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