CAS 10132-07-7 4-Pyrimidinamine, 2,6-dichloro- (HCID 82387)

Substructure search Find similar structures

Basic information

CAS: 10132-07-7
Standard SMILES: Nc1cc(Cl)nc(Cl)n1
InChIKey: UPVBKNZVOJNQKE-UHFFFAOYSA-N
Molecular formula: C4H3Cl2N3
Average molar mass: 163.99 g/mol
Monoisotopic mass: 162.97040246

Names & identifiers

Preferred name: 4-Pyrimidinamine, 2,6-dichloro-
IUPAC: 2,6-dichloropyrimidin-4-amine
English name: 4-Amino-2,6-dichloropyrimidine
Molecular formula: C4H3Cl2N3
Molecular weight: 163.99

Names & synonyms

2,6-Dichloropyrimidin-4-amine4-Pyrimidinamine, 2,6-dichloro-6-Amino-2,4-dichloropyrimidinePyrimidine, 4-amino-2,6-dichloro-EINECS 233-369-3NSC 51667DTXSID0064961RefChem:526664DTXCID3032620Pyrimidine, 4-amino-2,6-dichloro-(8CI)233-369-34-Amino-2,6-dichloropyrimidine

Show more names

Tofacitib impurity 33Tofacitinib Impurity 1512,6-dichlorpyrimidin-4-amin2,6-dichloro-4-pyrimidinamin2,6-Dichloro-4-pyrimidinamine4-PyriMidinaMine,2,6-dichloro-

10132-07-7MFCD00038015EN300-843452,6-dichloropyrimidine-4-ylamine2,6-dichloro-4-aminopyrimidine2,4-Dichloro-6-aminopyrimidine2,6-dichloropyrimidine-4-amine2,6-Dichloro-pyrimidin-4-ylamine

Database identifiers

CAS: 10132-07-7
PubChem CID: 82387
DTXSID: DTXSID0064961
EC Number: 233-369-3
Nikkaji: J38.363E

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 51.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 99.8

Experimental & physicochemical properties

SpringerMaterials PropertiesCrystal structure

Physicochemical properties

Melting point: 258 · 258-267 °C
Boiling point: 323.5 · 323.5±22.0 °C(Predicted)
Density: 1.606 · 1.606±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: -0.86 · -0.86±0.10(Predicted)
form: Powder or Crystalline Powder
color: White to pale brown
Water Solubility: Slightly soluble in water.
InChI: InChI=1S/C4H3Cl2N3/c5-2-1-3(7)9-4(6)8-2/h1H,(H2,7,8,9)
InChIKey: UPVBKNZVOJNQKE-UHFFFAOYSA-N
SMILES: C1(Cl)=NC(Cl)=CC(N)=N1
CAS DataBase Reference: 10132 · 10132-07-7(CAS DataBase Reference)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (87.2%): 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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.