HomeMCPWorkbenchSkills
HomeWorkbenchNotificationsMe
llms.txt · MCP GuidePrivacy Policy · Terms of Service · Supportv1.8.0
  1. Home
  2. /Compound

Acetoguanamine

HCID 10949
New noteNew reactionRequest quotes
Print preview
Basic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

CAS
542-02-9
Standard SMILES
Cc1nc(N)nc(N)n1
InChIKey
NJYZCEFQAIUHSD-UHFFFAOYSA-N
Molecular formula
C4H7N5
Average molar mass
125.13 g/mol
Monoisotopic mass
125.07014524

Overview

Acetoguanamine is a diamino-1,3,5-triazine that is 1,3,5-triazine-2,4-diamine carrying an additional methyl substituent at position 6.

Names & identifiers

Preferred name
Acetoguanamine
IUPAC
6-methyl-1,3,5-triazine-2,4-diamine
English name
6-Methyl-1,3,5-triazine-2,4-diamine
Molecular formula
C4H7N5
Molecular weight
125.13

Names & synonyms

6-Methyl-1,3,5-triazine-2,4-diamine542-02-9Acetoguanamine2,4-Diamino-6-methyl-1,3,5-triazine1,3,5-Triazine-2,4-diamine, 6-methyl-2-Methyl-4,6-diamino-1,3,5-triazine2,4-DIAMINO-6-METHYL-S-TRIAZINEENT 507156-Methyl-1,3,5-triazine-2,4-diyldiamines-Triazine, 2,4-diamino-6-methyl-NSC 257AX41T8ULB3
Show more names
Aceto-guanamine monomer6-Methyl-s-triazine-2,4-diamine2,4-amino-6-methyl-1,3,5-triazine5-triazine-2,4-diamine,6-methyl-34-Methyl-2,6-diamino-1,3,5-triazine3,5-Triazine-2,4-diamine,6-methyl-1
DTXSID50291866-METHYLGUANAMINENSC-257EINECS 208-796-3CCRIS 8909DTXCID909186AI3-50715DIAMINO-6-METHYL-1,3,5-TRIAZINE, 2,4-

Database identifiers

CAS
542-02-9
PubChem CID
10949
DTXSID
DTXSID5029186
ChEMBL
CHEMBL1738722
ChEBI
CHEBI:72475
UNII
AX41T8ULB3
EC Number
208-796-3
Nikkaji
J39.662A

Properties

Computed structural properties

XLogP
-0.3
Topological polar surface area
90.7 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
5
Rotatable bonds
0
Heavy atoms
9
Formal charge
0
Complexity
85

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift
Physical DescriptionDry Powder

Physicochemical properties

Melting point
274 · 274-276 °C(lit.)
Boiling point
443 · 443.0±28.0 °C(Predicted)
Density
1.391 · 1.391±0.06 g/cm3(Predicted)
vapor pressure
1.2 Pa · 1.2Pa at 25℃
storage temp.
Keep in dark place,Inert atmosphere,Room temperature
solubility
DMSO (Slightly), Methanol (Slightly, Heated)
form
Solid
pka
4.49 · 4.49±0.10(Predicted)
color
White to Off-White
Water Solubility
11.2 g/L · 11.2g/L at 20℃
BRN
118348 · 118348

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 6.1% (3 of 49) of reports.

Warning

H315 (93.9%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 49 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 4 items

Chemical: 1,3,5-Triazine-2,4-diamine, 6-methyl-

1,3,5-Triazine-2,4-diamine, 6-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,3,5-Triazine-2,4-diamine, 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)

REACH registered substance: 6-methyl-1,3,5-triazine-2,4-diyldiamine (EC: 208-796-3)

1,3,5-Triazine-2,4-diamine, 6-methyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and CategoriesSkin Irrit. 2 (93.9%)

Safety data

PPE
dust mask type N95 (US), Eyeshields, Gloves
wgk
2
tsca
TSCA listed
hs_code
29339900
risk_code
36/37/38
Signal word

Chemistry & industry

Uses & manufacturing

U.S. Production2023: 364,405 lb
General Manufacturing Information1,3,5-Triazine-2,4-diamine, 6-methyl-: ACTIVE
Applications · 2 items

Uses6-Methyl-1,3,5-triazine-2,4-diamine may be used in the synthesis of s-Bodipy-triazine (BODIPY = 4,4-difluoro-4-borata-3a-azonia-4a-aza-s-indacene). It is a symmetric fluorescent sensor for Cu2+.

General Description6-Methyl-1,3,5-triazine-2,4-diamine butane-1,4-diol monosolvate crystallizes with 6-methyl-1,3,5-triazine-2,4-diamine (DMT) and a molecule of butane-1,4-diol in the asymmetric unit. The DMT molecules form ribbons having centrosymmetric dimer motifs between DMT molecules along the c-axis. DMT and thymine forms a new metastable bicomponent hydrogel, which cage a number of organic solvents.

Preparation methods · 1 item

Preparationkg of dicyandiamide (11.9 mol), 550 g of acetonitrile (13.4 mol), 220 g of potassium hydroxide (3.9 mol), 1.7 kg of isobutanol, and 1.3 kg of ethylene glycol were added to a reaction vessel. The mixture was gradually heated to an internal temperature of 120 °C with stirring, and the reaction was continued for 7 hours. After gradual cooling, the mixture was filtered. The filter cake was added to a mixture of 5 kg of isobutanol and 7 kg of water, heated to an internal temperature of 85 °C, and stirred for 30 minutes. After slow cooling, the mixture was filtered and dried to obtain 1.25 kg of 6-methyl-1,3,5-triazine-2,4-diamine, with a yield of 84.0%, a purity of 99.9%, and a water content of 0.21%.

Additional notes

DefinitionChEBI: A diamino-1,3,5-triazine that is 1,3,5-triazine-2,4-diamine carrying an additional methyl substituent at position 6.

Related reactions

2 records
New reaction record
HRID 1591517 reaction equation
HRID 1591517As reactantuspto-grants-2007_11
HRID 2287105 reaction equation
HRID 2287105As reactantuspto-grants-1981_05

Compound notes

Loading…

On this pageBasic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
More actions
New noteNew reactionRequest quotes
Stability
Stable. Incompatible with oxidizing agents, acids.
InChI
1S/C4H7N5/c1-2-7-3(5)9-4(6)8-2/h1H3,(H4,5,6,7,8,9)
InChIKey
NJYZCEFQAIUHSD-UHFFFAOYSA-N
SMILES
Cc1nc(N)nc(N)n1
LogP
-0.88 at · -0.88 at 20℃
CAS DataBase Reference
542 · 542-02-9(CAS DataBase Reference)
FDA UNII
41 T8ULB3 · AX41T8ULB3
EPA Substance Registry System
2 · 2,4-Diamino-6-methyl-s-triazine (542-02-9)
UNSPSC Code
12352100 · 12352100
NACRES
22 · NA.22
Symbol(GHS)
7 · GHS07
Signal word
Warning
Hazard statements
315 · H315-H319-H335
Precautionary statements
261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs
Respiratory system
PPE
95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes
Xi
Risk Statements
36 · 36/37/38
Safety Statements
26 · 26-36
WGK Germany
2 · 2
TSCA
TSCA listed
HS Code
29339900 · 29339900
Storage Class
11 · 11 - Combustible Solids
Hazard Classifications
2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
REACH Registrations
Inactive
Warning
Symbol(GHS)
GHS07
hazard_code
Xi
safety_code
26-36
Storage Class
11 - Combustible Solids
target organs
Respiratory system
Hazard statements
H315-H319-H335
REACH Registrations
Inactive
Hazard Classifications
Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements
P261-P264-P271-P280-P302+P352-P305+P351+P338