4,5-Pyrimidinediamine, 6-chloro-

HCID 78010CAS 4316-98-7

Substructure search Find similar structures

Basic information

Standard SMILES: Nc1ncnc(Cl)c1N
InChIKey: VNSFICAUILKARD-UHFFFAOYSA-N
Molecular formula: C4H5ClN4
Average molar mass: 144.56 g/mol
Monoisotopic mass: 144.02027384

Names & identifiers

Preferred name: 4,5-Pyrimidinediamine, 6-chloro-
IUPAC: 6-chloropyrimidine-4,5-diamine
English name: 4-AMINO-6-CHLOROPYRIMIDIN-5-YLAMINE
Molecular formula: C4H5ClN4
Molecular weight: 144.56

Names & synonyms

4316-98-76-Chloropyrimidine-4,5-diamine4,5-Diamino-6-chloropyrimidine6-CHLORO-4,5-PYRIMIDINEDIAMINE4,5-Pyrimidinediamine, 6-chloro-Pyrimidine, 4,5-diamino-6-chloro-EINECS 224-341-1NSC 36907AI3-52215DTXSID8063410RefChem:507878DTXCID6040242

Show more names

1000634-ChloropyriMidine-5,6-diaMine5 6-DIAMINO-4-CHLOROPYRIMIDINE4-CHLORO-5,6-DIAMINOPYRIMIDINE

224-341-1InChI=1/C4H5ClN4/c5-3-2(6)4(7)9-1-8-3/h1H,6H2,(H2,7,8,96-Chloro-4,5-diaminopyrimidine4-amino-6-chloropyrimidin-5-ylamineMFCD000232704-Amino-6-chloropyrimidin-5-yl-amine6-Chloro-pyrimidine-4,5-diamine5,6-DIAMINO-4-CHLOROPYRIMIDINE

Database identifiers

CAS: 4316-98-7
PubChem CID: 78010
DTXSID: DTXSID8063410
EC Number: 224-341-1
Nikkaji: J205.701H

Properties

Computed structural properties

XLogP: 0.1
Topological polar surface area: 77.8 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 98.6

Physicochemical properties

Melting point: 252 °C · 252 °C (decomp)
Boiling point: 336.7 · 336.7±37.0 °C(Predicted)
Density: 1.565 · 1.565
Flash point: 157 ℃ · 157℃
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
solubility: DMSO (Sparingly), Methanol (Slightly)
form: powder to crystal
pka: 2.39 · 2.39±0.10(Predicted)
color: White to Amber to Dark green
λmax: 305 nm · 305nm(lit.)
Stability: Hygroscopic
InChI: InChI=1S/C4H5ClN4/c5-3-2(6)4(7)9-1-8-3/h1H,6H2,(H2,7,8,9)
InChIKey: VNSFICAUILKARD-UHFFFAOYSA-N
SMILES: C1=NC(Cl)=C(N)C(N)=N1
CAS DataBase Reference: 4316 · 4316-98-7
EPA Substance Registry System: 4 · 4,5-Pyrimidinediamine, 6-chloro- (4316-98-7)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
TSCA: TSCA listed
HS Code: 29335990 · 29335990

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (95%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (95%)

Safety data

tsca: TSCA listed
hs_code: 29335990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 26-36
Hazard statements: H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing Information4,5-Pyrimidinediamine, 6-chloro-: INACTIVE

Applications

Uses4-Amino-6-chloropyrimidin-5-ylamine is a chlorinated diaminopyrimidine used in the preparation of various bioactive choloropurine derivatives.