9-(Phenylmethyl)-9H-purin-6-amine

HCID 20262CAS 4261-14-7

Substructure search Find similar structures

Basic information

Standard SMILES: Nc1ncnc2c1ncn2Cc1ccccc1
InChIKey: MRHCSNNEUHXNIC-UHFFFAOYSA-N
Molecular formula: C12H11N5
Average molar mass: 225.25 g/mol
Monoisotopic mass: 225.10144535

Names & identifiers

Preferred name: 9-(Phenylmethyl)-9H-purin-6-amine
IUPAC: 9-benzylpurin-6-amine
English name: 9-BENZYLADENINE
Molecular formula: C12H11N5
Molecular weight: 225.25

Names & synonyms

9-Benzyladenine4261-14-79-(Phenylmethyl)-9H-purin-6-amineDTXSID70195371RefChem:914712DTXCID801178629-benzyl-9H-purin-6-amine9-benzylpurin-6-amineN9-Benzyladenine9-Benzylaminopurine9H-Purin-6-amine, 9-(phenylmethyl)-ADENINE, 9-BENZYL-

Show more names

NSC 356499-benzyl-adeninn(sup9)-benzyladenine9-Benzyl-9H-purine-6-amine

MFCD005460439-BENZYL-9H-ADENINE9-Benzyl-9H-purin-6-ylamineSQ 21611CHEMBL266094NSC-356499-Bap9-Benzyl-6-aminopurine

Database identifiers

CAS: 4261-14-7
PubChem CID: 20262
DTXSID: DTXSID70195371
ChEMBL: CHEMBL266094
UNII: 4G4CX2K6XM
Nikkaji: J336.554I

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 69.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 17
Formal charge: 0
Complexity: 253

Experimental & physicochemical properties

LogP1.53

Solubility>33.8 [ug/mL] (The mean of the results at pH 7.4)

Physicochemical properties

Melting point: 233.5 · 233.5-235.5°C
Boiling point: 356.76 °C · 356.76°C (rough estimate)
Density: 1.2589 · 1.2589 (rough estimate)
refractive index: 1.661 · 1.6610 (estimate)
storage temp.: -20 °C · -20°C Freezer
solubility: DMSO (Slightly), Methanol (Slightly)
form: Solid
pka: 4.49 · 4.49±0.10(Predicted)
color: Off-White
CAS DataBase Reference: 4261 · 4261-14-7
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
Hazard Codes: Xi
HazardClass: IRRITANT