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CAS 80143-14-2 1-ISOTHIOCYANATO-2,3-DIMETHOXY-BENZENE molecular structure lightbox
CAS RN: 80143-14-2

1-ISOTHIOCYANATO-2,3-DIMETHOXY-BENZENE

  • Product code: SSC-189128
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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 80143-14-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

80143-14-2 / 1-isothiocyanato-2,3-dimethoxybenzene

Standard CAS: 80143-14-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
80143-14-2
Multi CAS
No
Molecular Formula
C9H9NO2S
Molecular Weight
195.240000
Exact Mass
195.035400
InChI
InChI=1S/C9H9NO2S/c1-11-8-5-3-4-7(10-6-13)9(8)12-2/h3-5H,1-2H3
InChIKey
FSKSRCFNVZOYLO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
54.23
TPSA
30.82

LogP / Solubility

WLOGP
2.44
MLOGP
2.14
XLogP3
3.3
Consensus LogP
2.63
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.92
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.31
Class (SILICOS-IT)
Poorly 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)
-2.18

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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