Basic information
- CAS
15948-97-7- Standard SMILES
Nc1c(Cl)ncnc1NCc1ccccc1- InChIKey
PXAHAMMJAMIFCL-UHFFFAOYSA-N- Molecular formula
- C11H11ClN4
- Average molar mass
- 234.68 g/mol
- Monoisotopic mass
- 234.0672241
Names & identifiers
- Preferred name
- n4-Benzyl-6-chloropyrimidine-4,5-diamine
- IUPAC
- 4-N-benzyl-6-chloropyrimidine-4,5-diamine
- English name
- N4-benzyl-6-chloropyrimidine-4,5-diamine
- Molecular formula
- C11H11ClN4
- Molecular weight
- 234.68
Names & synonyms
n4-benzyl-6-chloropyrimidine-4,5-diamine15948-97-7DTXSID80293190RefChem:365176DTXCID902443304-N-benzyl-6-chloropyrimidine-4,5-diamine5-Amino-4-benzylamino-6-chloropyrimidineNSC87689N-benzyl-6-chloropyrimidine-4,5-diamineOprea1_401597Oprea1_475410CBDivE_002747
Show more names
6-CHLORO-N4-(PHENYLMETHYL)-4,5-PYRIMIDINEDIAMINE4,5-Pyrimidinediamine, 6-chloro-N4-(phenylmethyl)-
MLS001008582SCHEMBL783719CHEMBL1502485SCHEMBL30983851PXAHAMMJAMIFCL-UHFFFAOYSA-NHMS2832K10NSC-87689AKOS002666269
Database identifiers
- CAS
15948-97-7- PubChem CID
- 258596
- DTXSID
DTXSID80293190- ChEMBL
CHEMBL1502485- Nikkaji
- J1.806.817F
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 63.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 208
Experimental & physicochemical properties
Solubility32.6 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Boiling point
- 415.9 · 415.9±45.0 °C(Predicted)
- Density
- 1.378 · 1.378±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 2.59 · 2.59±0.10(Predicted)
Chemistry & industry
Suppliers8 total
上海瀚麟生物科技有限公司183-0212-4410 18302124410 · [email protected]
上海先诺生物科技有限公司021-50718719 13918719472
江苏艾康生物医药研发有限公司025-66113011 19370895928 · [email protected]
四川铂友生物科技有限公司（原四川佰朋）028-65791793 18140026355 · [email protected]
Alchem Pharmtech,Inc.8485655694 · [email protected]
上海相辉医药科技有限公司13611835272 13611835272 · [email protected]
湖北偕丰医药科技有限公司2383948258 19172820304 · [email protected]
Nanjing Moldeep Biochemical Co., Ltd.+86-25-58282389 +86-17351037455 · [email protected]
Related reactions
13 records
Compound notes
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