2-Chloro-6(methylamino)purine
Basic information
- CAS
82499-02-3- Standard SMILES
CNc1nc(Cl)nc2nc[nH]c12- InChIKey
RIAVUEFUPHOGJY-UHFFFAOYSA-N- Molecular formula
- C6H6ClN5
- Average molar mass
- 183.6 g/mol
- Monoisotopic mass
- 183.0311729
Names & identifiers
- Preferred name
- 2-Chloro-6(methylamino)purine
- IUPAC
- 2-chloro-N-methyl-7H-purin-6-amine
- English name
- 2-Chloro-N-methyl-9H-purin-6-amine
- Molecular formula
- C6H6ClN5
- Molecular weight
- 183.6
Names & synonyms
82499-02-32-Chloro-6(methylamino)purine2-CHLORO-N-METHYL-9H-PURIN-6-AMINE2-chloro-N-methyl-7H-purin-6-amineCHEMBL446449MFCD064113452-chloranyl-~{N}-methyl-9~{H}-purin-6-amine2-Chloro-6-(methylamino)purineOYN2-CHLORO-6-(N-METHYLAMINO)-9H-PURINE2-chloro-6-methylaminopurineSCHEMBL130696
Show more names
9H-Purin-6-amine, 2-chloro-N-methyl-
SCHEMBL1996891RIAVUEFUPHOGJY-UHFFFAOYSA-N2-Chloro-6-methylamino-9H-purineHDA49902NSC15416BDBM50208873MFCD08272066NSC-15416
Database identifiers
- CAS
82499-02-3- PubChem CID
- 4584789
- DTXSID
DTXSID00404544- ChEMBL
CHEMBL446449- EC Number
- 624-133-4
- Nikkaji
- J407.769E
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 66.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 166
Physicochemical properties
- Melting point
- 300 °C · >300 °C (lit.)
- Boiling point
- 281.9 · 281.9±50.0 °C(Predicted)
- Density
- 1.76 · 1.76±0.1 g/cm3(Predicted)
- pka
- 7.36 · 7.36±0.20(Predicted)
- form
- solid
- InChI
- 1S/C6H6ClN5/c1-8-4-3-5(10-2-9-3)12-6(7)11-4/h2H,1H3,(H2,8,9,10,11,12)
- InChIKey
- RIAVUEFUPHOGJY-UHFFFAOYSA-N
- SMILES
- CNc1nc(Cl)nc2[nH]cnc12
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Danger
- Hazard statements
- 302 · H302-H315-H318-H335
- Precautionary statements
- 280 · P280-P301+P312+P330-P302+P352-P305+P351+P338+P310
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22-43-41-37/38
- Safety Statements
- 36 · 36/37-39-26
- WGK Germany
- 3 · 3
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- risk_code
- 22-43-41-37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- Xn
- safety_code
- 36/37-39-26
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H302-H315-H318-H335
- Hazard Classifications
- Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3
- Precautionary statements
- P280-P301+P312+P330-P302+P352-P305+P351+P338+P310
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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