4,5-Pyrimidinediamine, 6-chloro-
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Basic information
- CAS
4316-98-7- 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 propertiesFilling in
- XLogP
- 0.1
- Topological polar surface area
- 77.8 Ų
- 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
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
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.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
42 records
Compound notes
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