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CAS 122-34-9 Simazine molecular structure lightbox
CAS RN: 122-34-9

Simazine

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10 package records5 with current stock9 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250323 1ml Out of stock 5-7 business days Inquiry
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Batchno.20251123 1ml Out of stock 5-7 business days Inquiry
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Batchno.20251001 1.2ml Out of stock 8-10 business days Inquiry
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Batchno.20251113 10ml Out of stock 5-7 business days Inquiry
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Batchno.20260403 10ml Out of stock 5-7 business days Inquiry
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Batchno.20250306 1.2ml In stock Shanghai Inquiry
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Batchno.20260606 1g / 5g / 25g / 100g / 500g Confirm by inquiry Shanghai, Shandong, Hebei, Chongqing Inquiry
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Batchno.20250905 100mg In stock Shanghai Inquiry
Batchno.20260426 250mg In stock Shanghai Inquiry
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Batchno.20260107 1ml In stock Inquiry
  • Product code: SSC-024885
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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: 5g
  • 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 122-34-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞95% 0 Out of Stock Shenzhen Inquiry

122-34-9 / 6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine

Standard CAS: 122-34-9 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
122-34-9
Multi CAS
No
Molecular Formula
C7H12ClN5
Molecular Weight
201.660000
Exact Mass
201.078123
SMILES
CCNC1=NC(=NC(=N1)Cl)NCC
InChI
InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)
InChIKey
ODCWYMIRDDJXKW-UHFFFAOYSA-N

Physical Properties

Melting Point
437 to 441 °F (NTP, 1992) 225 to 227 °C (decomp) 437-441 °F
Density
1.302 at 68 °F (NTP, 1992) - Denser than water; will sink 1.33 at 22 °C /as per source/ 1.3 g/cm³ 1.302
Physical Description
Simazine is a white to off-white crystalline powder. (NTP, 1992) Colorless to white crystals; [EXTOXNET] WHITE CRYSTALLINE POWDER. White to off-white crystalline powder.
Appearance
White solid Colorless powder Crystals from ethanol or methyl Cellosolve
State
Solid
Storage Conditions
STORAGE PRECAUTIONS: You should store this chemical under ambient temperatures and away from mineral acids and bases. You should also protect from light. (NTP, 1992) Storage stability is three years at room temperature under dry conditions.

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
53.16
TPSA
62.73

LogP / Solubility

WLOGP
1.39
MLOGP
1.22
XLogP3
2.2
Consensus LogP
1.6
Log S (ESOL)
-2.04
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.22
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.6
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)
-2.96

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Health Hazard Environmental Hazard Irritant
Signal
Warning Danger
GHS Hazard Statements
H351: Suspected of causing cancer [Warning Carcinogenicity] H400: Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410: Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard] H302 (51.7%): Harmful if swallowed [Warning Acute toxicity, oral] H319 (51.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P203, P273, P280, P318, P391, P405, and P501 P203, P264, P264+P265, P270, P273, P280, P301+P317, P305+P351+P338, P318, P330, P337+P317, P391, P405, and P501 P203, P260, P261, P264, P264+P265, P270, P271, P273, P280, P304+P340, P305+P351+P338, P318, P319, P337+P317, P391, P403+P233, P405, and P501 P260, P261, P264+P265, P272, P280, P302+P352, P305+P351+P338, P319, P321, P333+P317, P337+P317, P362+P364, and P501
DOT ID (UN/NA Number)
2997 2764 2998 2763

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