7-(3-Chloropropyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione

HCID 76011

Basic information

CAS
2770-66-3
Standard SMILES
Cn1c(=O)c2c(ncn2CCCCl)n(C)c1=O
InChIKey
MORVOYPJRATMRS-UHFFFAOYSA-N
Molecular formula
C10H13ClN4O2
Average molar mass
256.69 g/mol
Monoisotopic mass
256.07270334

Names & identifiers

Preferred name
7-(3-Chloropropyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
IUPAC
7-(3-chloropropyl)-1,3-dimethylpurine-2,6-dione
English name
7-(3-chloropropyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
Molecular formula
C10H13ClN4O2
Molecular weight
256.69

Names & synonyms

7-(3-Chloropropyl)theophyllineTheophylline, 7-(3-chloropropyl)-7-(gamma-Chloropropyl)theophylline(Chloro-3 propyl)-7 theophylline [French]EINECS 220-462-97-(3-Chloropropyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione(Chloro-3 propyl)-7 theophylline1H-Purine-2,6-dione, 3,7-dihydro-7-(3-chloropropyl)-1,3-dimethyl-DTXSID901820663,7-Dihydro-7-(3-chloropropyl)-1,3-dimethyl-1H-purine-2,6-dioneRefChem:310096DTXCID00104557
Show more names
7-(2-Chloropropyl) Theophylline7-(3-chloropropyl)-1,3-dimethylpurine-2,6-dione1H-Purine-2,6-dione, 7-(3-chloropropyl)-3,7-dihydro-1,3-dimethyl-
220-462-92770-66-32C2KFZ8SFTCHEMBL673237-(3-chloropropyl)-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dioneUNII-2C2KFZ8SFT7-(chloropropyl)-theophyllineSCHEMBL10654215

Database identifiers

CAS
2770-66-3
PubChem CID
76011
DTXSID
DTXSID90182066
ChEMBL
CHEMBL67323
UNII
2C2KFZ8SFT
EC Number
220-462-9
Nikkaji
J299.226D

Properties

Computed structural properties

XLogP
0.4
Topological polar surface area
58.4 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
3
Rotatable bonds
3
Heavy atoms
17

Physicochemical properties

Melting point
120 °C · 120 °C
Boiling point
473.2 · 473.2±51.0 °C(Predicted)
Density
1.45 · 1.45±0.1 g/cm3(Predicted)
pka
0.45 · 0.45±0.70(Predicted)
FDA UNII
2 C2KFZ8SFT · 2C2KFZ8SFT

Chemistry & industry

Suppliers1 total

梯希爱(上海)化工贸易有限公司021-61109150 · [email protected]

Related reactions

7 records

Compound notes

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