CAS 5305-59-9 4-Amino-6-chloropyrimidine (HCID 238012)

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Basic information

CAS: 5305-59-9
Standard SMILES: Nc1cc(Cl)ncn1
InChIKey: DUKKRSPKJMHASP-UHFFFAOYSA-N
Molecular formula: C4H4ClN3
Average molar mass: 129.55 g/mol
Monoisotopic mass: 129.00937481

Names & identifiers

Preferred name: 4-Amino-6-chloropyrimidine
IUPAC: 6-chloropyrimidin-4-amine
English name: 4-Amino-6-chloropyrimidine
Molecular formula: C4H4ClN3
Molecular weight: 129.55

Names & synonyms

4-Amino-6-chloropyrimidineDTXSID902855214-Chloro-6-aminopyrimidineRefChem:97803DTXCID70236672664-284-3DUKKRSPKJMHASP-UHFFFAOYSA-N5305-59-96-chloropyrimidin-4-amine6-chloropyrimidin-4-ylamine4-PYRIMIDINAMINE, 6-CHLORO-6-Chloro-pyrimidin-4-ylamine

Show more names

H50551NSC 421344-Amino-6-chL4-Amino-6-chloropyri6-Chloropyrimidine-4-amine

6-Chloro-4-pyrimidinamineMFCD000535766-Amino-4-chloropyrimidineNSC42134NSC-421346-Chloro-4-pyrimidinamine #6-CHLORO-4-AMINOPYRIMIDINECS-W001884

Database identifiers

CAS: 5305-59-9
PubChem CID: 238012
DTXSID: DTXSID90285521
UNII: 99CMM8EZ3Q
EC Number: 664-284-3、944-642-8
Nikkaji: J86.556G

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 51.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 8
Formal charge: 0
Complexity: 77.7

Physicochemical properties

Melting point: 215 · 215-216°C
Boiling point: 289 · 289.0±20.0 °C(Predicted)
Density: 1.437 · 1.437±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: DMSO
form: Solid
pka: 2.16 · 2.16±0.10(Predicted)
color: Pale Yellow
InChI: InChI=1S/C4H4ClN3/c5-3-1-4(6)8-2-7-3/h1-2H,(H2,6,7,8)
InChIKey: DUKKRSPKJMHASP-UHFFFAOYSA-N
SMILES: C1=NC(Cl)=CC(N)=N1
CAS DataBase Reference: 5305 · 5305-59-9(CAS DataBase Reference)
FDA UNII: 99 CMM8EZ3Q · 99CMM8EZ3Q
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (86.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.