Chemical Properties of Theobromine, n-propyl derivative

Theobromine, n-propyl derivative

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InChI
InChI=1S/C10H14N4O2/c1-4-5-14-9(15)7-8(11-6-12(7)2)13(3)10(14)16/h6H,4-5H2,1-3H3
InChI Key
XJKSERUTELYNMR-UHFFFAOYSA-N
Formula
C10H14N4O2
SMILES
CCCn1c(=O)c2c(ncn2C)n(C)c1=O
Molecular Weight1
222.24
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Physical Properties

Property Value Unit Source
log10WS -5.14 Crippen Calculated Property
logPoct/wat -0.156 Crippen Calculated Property
McVol 164.500 ml/mol McGowan Calculated Property
Inp [1996.00; 1996.00]   Show Hide
Inp 1996.00 NIST
Inp 1996.00 NIST

Similar Compounds

1-Butyltheobromine. Paraxanthine, n-propyl derivative. Pentifylline. 1-Ethyltheobromine. Pentoxifylline. 1-(6'-oxoheptyl)-3,7-dimethylxanthine. Xanthine, 1-(5'-hydroxyhexyl)-3,7-dimethyl. Xanthine, 7-(5'-oxohexyl)-3-methyl-1-propyl. Theophylline, n-propyl derivative. 7-Butyltheophylline. 1-(6'-hydroxyhexyl)-3-methyl-7-propylxanthine, O-TFA. Xanthine, 1-(5'-hydroxyhexyl)-3-methyl-7-propyl. Xanthine, 1-(5'-hydroxyhexyl)-3,7-dimethyl, TMS. 1-(5'-hydroxyhexyl)-3,7-dimethylxanthine, O-TFA. Xanthine, 1-(5'-hydroxyhexyl)-3-methyl-7-propyl, TMS.

Find more compounds similar to Theobromine, n-propyl derivative.

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