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CAS 190774-55-1 2-METHOXY-4-NITROPHENYL ISOTHIOCYANATE molecular structure lightbox
CAS RN: 190774-55-1

2-METHOXY-4-NITROPHENYL ISOTHIOCYANATE

  • Product code: SSC-089294
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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 190774-55-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

190774-55-1 / 1-isothiocyanato-2-methoxy-4-nitrobenzene

Standard CAS: 190774-55-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
190774-55-1
Multi CAS
No
Molecular Formula
C8H6N2O3S
Molecular Weight
210.210000
Exact Mass
210.009913
SMILES
COC1=C(C=CC(=C1)[N+](=O)[O-])N=C=S
InChI
InChI=1S/C8H6N2O3S/c1-13-8-4-6(10(11)12)2-3-7(8)9-5-14/h2-4H,1H3
InChIKey
NXWXXLFRMVILJN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
54.33
TPSA
64.73

LogP / Solubility

WLOGP
2.34
MLOGP
2.06
XLogP3
3.1
Consensus LogP
2.5
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.97
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.33
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)
-2.34

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (11.4%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (11.4%): Harmful in contact with skin [Warning Acute toxicity, dermal] H314 (97.7%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H318 (88.6%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H332 (11.4%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, and P501

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