2-Amino-4-methoxy-6-methyl-1,3,5-triazine

HCID 15466
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Basic information

CAS
1668-54-8
Standard SMILES
COc1nc(C)nc(N)n1
InChIKey
NXFQWRWXEYTOTK-UHFFFAOYSA-N
Molecular formula
C5H8N4O
Average molar mass
140.14 g/mol
Monoisotopic mass
140.06981088

Overview

2-methyl-4-amino-6-methoxy-s-triazine is a monoamino-1,3,5-triazine that is 1,3,5-triazin-2-amine substituted by a methoxy group at position 4 and a methyl group at position 6. It is a metabolite of the herbicide thifensulfuron-methyl. It has a role as a marine xenobiotic metabolite. It is an aromatic ether and a monoamino-1,3,5-triazine.

Names & identifiers

Preferred name
2-Amino-4-methoxy-6-methyl-1,3,5-triazine
IUPAC
4-methoxy-6-methyl-1,3,5-triazin-2-amine
English name
2-Amino-4-methoxy-6-methyl-1,3,5-triazine
Molecular formula
C5H8N4O
Molecular weight
140.14

Names & synonyms

2-Amino-4-methoxy-6-methyl-1,3,5-triazine1668-54-84-Methoxy-6-methyl-1,3,5-triazin-2-amine1,3,5-Triazin-2-amine, 4-methoxy-6-methyl-CV 399DTXSID4041230s-Triazine, 2-amino-4-methoxy-6-methyl-395VJ06RC4DTXCID2021230CV-399RefChem:464315216-790-7
Show more names
2-amino-4-methoxy-6-methyl-s-triazin2-Amino-4-methyl-6-methoxy-s-triazine2-AMINO-4-METHOXY-6-METHYL-1,3,5-TRIAZINcv399CGA-150829Homotriazine2-AMino-4-Meth-1,3,5-triazine
2-Methyl-4-amino-6-methoxy-s-triazine2-Amino-4-methyl-6-methoxy-1,3,5-triazineMFCD00052764Triazine amine (IN-A4098)AE F0594112-amino-4-methoxy-6methyl-1,3,5-triazine2-amino-4-methoxy6-methyl-1,3,5-triazine2-AMINO-4-METHOXY-6-METHYL-S-TRIAZINE

Database identifiers

CAS
1668-54-8
PubChem CID
15466
DTXSID
DTXSID4041230
ChEMBL
CHEMBL3188290
ChEBI
CHEBI:83511
UNII
395VJ06RC4
EC Number
216-790-7
Nikkaji
J195.307I

Properties

Computed structural properties

XLogP
0.3
Topological polar surface area
73.9 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
5
Rotatable bonds
1
Heavy atoms
10

Experimental & physicochemical properties

Pesticides · 2 items

Pesticides -> Herbicides -> Urea herbicides -> Sulfonylurea herbicides -> Transformation products

Environmental transformation -> Pesticide transformation products (metabolite, successor)

Physical DescriptionCBI
Collision Cross Section123.4 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID4041230]

Physicochemical properties

Melting point
258 · 258-261 °C(lit.)
Boiling point
114 ℃ · 114℃
Density
1.2945 · 1.2945 (rough estimate)
refractive index
1.83 · 1.8300 (estimate)
storage temp.
2 · under inert gas (nitrogen or Argon) at 2–8 °C
solubility
Chloroform (Slightly), DMSO (Slightly)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 83 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 3 items

Regulation (EC) No 1107/2009 (amended)

1,3,5-Triazin-2-amine, 4-methoxy-6-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,3,5-Triazin-2-amine, 4-methoxy-6-methyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

PPE
dust mask type N95 (US), Eyeshields, Gloves
wgk
1
tsca
TSCA listed
rtecs
XY3193000
hs_code
29336990
Toxicity
LD50 oral in mouse: 1010mg/kg

Chemistry & industry

Uses & manufacturing

U.S. Production2023: 250,000 - <550,000 lb
Industry UsesIntermediates
Use Classification · 2 items

Pesticides -> Herbicides -> Urea herbicides -> Sulfonylurea herbicides -> Transformation products

Environmental transformation -> Pesticide transformation products (metabolite, successor)

General Manufacturing Information · 2 items

Pesticide, Fertilizer, and Other Agricultural Chemical Manufacturing

1,3,5-Triazin-2-amine, 4-methoxy-6-methyl-: ACTIVE

Applications · 2 items

Uses2-Amino-4-methoxy-6-methyl-1,3,5-triazine may be used in the synthesis of thifensulfuron.

General Description2-Amino-4-methoxy-6-methyl-1,3,5-triazine is formed during the photocatalytic decomposition of sulfonylurea (Sus) herbicide. It is also formed as a thermal decomposition product of chlorsulfuron (a sulfonylurea herbicide) and has been determined by GC using nitrogen-phosphorus detection (NPD).

Upstream & downstream products

Suppliers100 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
INTATRADE GmbH+49 3493/605464 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

Additional notes

DefinitionChEBI: A monoamino-1,3,5-triazine that is 1,3,5-triazin-2-amine substituted by a methoxy group at position 4 and a methyl group at position 6. It is a metabolite of the herbicide thifensulfuron-methyl.

Related reactions

105 records
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Compound notes

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