N-(4-Chlorobenzyl)pyrimidin-2-amine
Basic information
- CAS
23676-57-5- Standard SMILES
Clc1ccc(CNc2ncccn2)cc1- InChIKey
GXHXQTORZZKVMA-UHFFFAOYSA-N- Molecular formula
- C11H10ClN3
- Average molar mass
- 219.67 g/mol
- Monoisotopic mass
- 219.056325
Names & identifiers
- Preferred name
- N-(4-Chlorobenzyl)pyrimidin-2-amine
- IUPAC
- N-[(4-chlorophenyl)methyl]pyrimidin-2-amine
- English name
- N-(4-Chlorobenzyl)pyrimidin-2-amine
- Molecular formula
- C11H10ClN3
- Molecular weight
- 219.67
Names & synonyms
N-(4-Chlorobenzyl)pyrimidin-2-amine23676-57-5N-[(4-chlorophenyl)methyl]pyrimidin-2-amine2-Pyrimidinamine, N-[(4-chlorophenyl)methyl]-MLS001172215CHEMBL1570239DTXSID401324281HMS2857L12AKOS008922581SB59399SMR000588506SR-01000063607
Show more names
2-Pyrimidinamine, N-[(4-chlorophenyl)methyl
SR-01000063607-1Z31195512
Database identifiers
- CAS
23676-57-5- PubChem CID
- 4882447
- DTXSID
DTXSID401324281- ChEMBL
CHEMBL1570239- Nikkaji
- J791.637J
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 37.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 175
Experimental & physicochemical properties
Solubility24.4 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 126 · 126-126.5 °C
- Boiling point
- 391.9 · 391.9±44.0 °C(Predicted)
- Density
- 1.307 · 1.307±0.06 g/cm3(Predicted)
- pka
- 3.44 · 3.44±0.10(Predicted)
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Compound notes
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