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CAS 285125-09-9 Pyridine, 4-isothiocyanato-3-methyl- (9CI) molecular structure lightbox
CAS RN: 285125-09-9

Pyridine, 4-isothiocyanato-3-methyl- (9CI)

  • Product code: SSC-129912
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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 285125-09-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

285125-09-9 / 4-isothiocyanato-3-methylpyridine

Standard CAS: 285125-09-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
285125-09-9
Multi CAS
No
Molecular Formula
C7H6N2S
Molecular Weight
150.200000
Exact Mass
150.025169
SMILES
CC1=C(C=CN=C1)N=C=S
InChI
InChI=1S/C7H6N2S/c1-6-4-8-3-2-7(6)9-5-10/h2-4H,1H3
InChIKey
DBGANKYDYKMBRD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
43.66
TPSA
25.25

LogP / Solubility

WLOGP
2.12
MLOGP
1.86
XLogP3
2.6
Consensus LogP
2.19
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.33
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.52
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)
-2.13

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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