CAS 65973-73-1 1-(4-Nitrophenyl)-1h-pyrazolo[3,4-d]pyrimidin-4-amine (HCID 221075)

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Basic information

CAS: 65973-73-1
Standard SMILES: Nc1ncnc2c1cnn2-c1ccc([N+](=O)[O-])cc1
InChIKey: NFVAFEQWWNNKLX-UHFFFAOYSA-N
Molecular formula: C11H8N6O2
Average molar mass: 256.22 g/mol
Monoisotopic mass: 256.07087352

Names & identifiers

Preferred name: 1-(4-Nitrophenyl)-1h-pyrazolo[3,4-d]pyrimidin-4-amine
IUPAC: 1-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-4-amine
English name: NSC4912
Molecular formula: C11H8N6O2
Molecular weight: 256.22

Names & synonyms

1-(4-nitrophenyl)-1h-pyrazolo[3,4-d]pyrimidin-4-amine65973-73-11-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-4-amineNSC4912MFCD00128355CHEMBL512212SCHEMBL3868995DTXSID40984456NFVAFEQWWNNKLX-UHFFFAOYSA-NNSC-4912BDBM50242776SBB101700

Show more names

1H-Pyrazolo[3,4-d]pyrimidin-4-amine, 1-(4-nitrophenyl)-

AKOS005072146CC-0733MB00711DA-19206CS-03636111-(4-nitrophenyl)pyrazolo[5,4-d]pyrimidine-4-ylamine1-(4-nitro-phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-ylamine1-(4-nitrophenyl)-1H-pyrazolo[3,4-d] pyrimidin-4-amine

Database identifiers

CAS: 65973-73-1
PubChem CID: 221075
DTXSID: DTXSID40984456
ChEMBL: CHEMBL512212

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 115 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 1
Heavy atoms: 19
Formal charge: 0
Complexity: 341

Physicochemical properties

Melting point: 250 ° · >250°
form: solid
InChI: 1S/C11H8N6O2/c12-10-9-5-15-16(11(9)14-6-13-10)7-1-3-8(4-2-7)17(18)19/h1-6H,(H2,12,13,14)
InChIKey: NFVAFEQWWNNKLX-UHFFFAOYSA-N
SMILES: Nc1ncnc2n(ncc12)-c3ccc(cc3)[N+]([O-])=O
UNSPSC Code: 12352116 · 12352116
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 280 · P280-P305+P351+P338
Hazard Codes: Xn
Risk Statements: 22 · 22
WGK Germany: 3 · WGK 3
HazardClass: IRRITANT
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications