Basic information
- CAS
129872-83-9- Standard SMILES
Clc1nc(Cl)c2c(ccn2Cc2ccccc2)n1- InChIKey
NFNHWZVKVVHLFG-UHFFFAOYSA-N- Molecular formula
- C13H9Cl2N3
- Average molar mass
- 278.13 g/mol
- Monoisotopic mass
- 277.0173527
Names & identifiers
- Preferred name
- 5-benzyl-2,4-dichloro-5H-pyrrolo[3,2-d]pyrimidine
- IUPAC
- 5-benzyl-2,4-dichloropyrrolo[3,2-d]pyrimidine
- English name
- 5-benzyl-2,4-dichloro-5H-pyrrolo[3,2-d]pyriMidine
- Molecular formula
- C13H9Cl2N3
- Molecular weight
- 278.14
Names & synonyms
5-benzyl-2,4-dichloro-5H-pyrrolo[3,2-d]pyrimidine129872-83-95-benzyl-2,4-dichloropyrrolo[3,2-d]pyrimidineTCMDC-137801CHEMBL533291SCHEMBL1716185DTXSID30563390NFNHWZVKVVHLFG-UHFFFAOYSA-NNSC807633AKOS016845084NSC-807633DA-27307
Show more names
2,4-dichloro-5-benzyl-5H-pyrrolo[3,2-d]pyrimidine5H-Pyrrolo[3,2-d]pyrimidine, 2,4-dichloro-5-(phenylmethyl)-
EN300-6789196Z2044823719
Database identifiers
- CAS
129872-83-9- PubChem CID
- 14727765
- DTXSID
DTXSID30563390- ChEMBL
CHEMBL533291
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 30.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 283
Physicochemical properties
- Melting point
- 116 · 116-118 °C
- Boiling point
- 417.4 · 417.4±37.0 °C(Predicted)
- Density
- 1.42 · 1.42±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 1.94 · 1.94±0.40(Predicted)
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers2 total
郑州药领医药科技有限公司13526569071 · [email protected]
上海安米克化学品有限公司微信 17321281695 18019252918 · [email protected]
Related reactions
12 records
Compound notes
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