CAS 20781-06-0 2,4-Diaminopyrimidine-5-carbaldehyde (HCID 309176)

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Basic information

CAS: 20781-06-0
Standard SMILES: Nc1ncc(C=O)c(N)n1
InChIKey: GPWNWKWQOLEVEQ-UHFFFAOYSA-N
Molecular formula: C5H6N4O
Average molar mass: 138.13 g/mol
Monoisotopic mass: 138.05416081

Names & identifiers

Preferred name: 2,4-Diaminopyrimidine-5-carbaldehyde
IUPAC: 2,4-diaminopyrimidine-5-carbaldehyde
English name: 2,4-Diamino-pyrimidine-5-carbaldehyde
Molecular formula: C5H6N4O
Molecular weight: 138.13

Names & synonyms

2,4-diaminopyrimidine-5-carbaldehydeRefChem:443188818-914-020781-06-02,4-Diaminopyrimidine-5-carboxaldehyde2,4-DIAMINO-PYRIMIDINE-5-CARBALDEHYDE5-Pyrimidinecarboxaldehyde, 2,4-diamino-MFCD049734122,4-Diaminopyrimidine-5-2,4-Diamino-5-pyrimidinecarboxaldehydeNSC211353SCHEMBL4716502

Show more names

NSC 211353AURORA KA-67572,4-Diamino-5-formylpyrimidine2,6-DiaMino-5-pyriMidinecarboxaldehyde5-Pyrimidinecarboxaldehyde, 2,4-diamino- (6CI,8CI,9CI)2,4-DIAMINO-PYRIMIDINE-5-CARBALDEHYDE ISO 9001：2015 REACH

DTXSID70309219GPWNWKWQOLEVEQ-UHFFFAOYSA-NSBB0860002,4-diamino-5-pyrimidinecarbaldehydeAKOS006222057AB21344DS-2402NSC-211353

Database identifiers

CAS: 20781-06-0
PubChem CID: 309176
DTXSID: DTXSID70309219
EC Number: 818-914-0
Nikkaji: J2.846.439H

Properties

Computed structural properties

XLogP: -0.5
Topological polar surface area: 94.9 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 129

Physicochemical properties

Melting point: 274 · 274-276°C
Boiling point: 468.3 · 468.3±55.0 °C(Predicted)
Density: 1.499 · 1.499±0.06 g/cm3(Predicted)
storage temp.: 2 · Keep in dark place,Inert atmosphere,2-8°C
solubility: DMSO, Methanol
form: Solid
pka: 5.32 · 5.32±0.10(Predicted)
color: Yellow
CAS DataBase Reference: 20781 · 20781-06-0(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H317-H319
Precautionary statements: 261 · P261-P264-P280-P301+P312-P302+P352-P305+P351+P338
Hazard Codes: Xn
Risk Statements: 36 · 36/37/38-43-36-22
Safety Statements

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): 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 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.