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CAS 1177318-36-3 5-[(2-CHLOROPHENOXY)METHYL]-4-METHYL-4H-1,2,4-TRIAZOLE-3-THIOL molecular structure lightbox
CAS RN: 1177318-36-3

5-[(2-CHLOROPHENOXY)METHYL]-4-METHYL-4H-1,2,4-TRIAZOLE-3-THIOL

  • Product code: SSC-017571
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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 1177318-36-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1177318-36-3 / 1-(2-chloro-5-nitrophenyl)-N-methylmethanamine;hydrochloride

[(2-chloro-5-nitrophenyl)methyl](methyl)amine hydrochloride | ((2-chloro-5-nitrophenyl)methyl)(methyl)amine hydrochloride | RefChem:389711

Standard CAS: 1177318-36-3 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1177318-36-3
Multi CAS
Yes
Molecular Formula
C8H10Cl2N2O2
Molecular Weight
237.080000
Exact Mass
236.011933
SMILES
CNCC1=C(C=CC(=C1)[N+](=O)[O-])Cl.Cl
InChI
InChI=1S/C8H9ClN2O2.ClH/c1-10-5-6-4-7(11(12)13)2-3-8(6)9;/h2-4,10H,5H2,1H3;1H
InChIKey
FNYIDMOGGOATRB-UHFFFAOYSA-N
Synonyms
[(2-chloro-5-nitrophenyl)methyl](methyl)amine hydrochloride ((2-chloro-5-nitrophenyl)methyl)(methyl)amine hydrochloride RefChem:389711 962-257-3 N-(2-chloro-5-nitrobenzyl)-N-methylamine hydrochloride

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
58.12
TPSA
55.17

LogP / Solubility

WLOGP
2.39
MLOGP
2.11
XLogP3
2.39
Consensus LogP
2.3
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.23
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.54
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)
-2.47

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)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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