- InChI
- InChI=1S/C16H22N4O4/c1-21-4-5-24-14-12(22-2)7-10(8-13(14)23-3)6-11-9-19-16(18)20-15(11)17/h7-9H,4-6H2,1-3H3,(H4,17,18,19,20)
- InChI Key
- WSWJIZXMAUYHOE-UHFFFAOYSA-N
- Formula
- C16H22N4O4
- SMILES
-
COCCOc1c(OC)cc(Cc2cnc(N)nc2N)c
c1OC - Molecular Weight1
- 334.37
- CAS
- 53808-87-0
- ΔfusH : Enthalpy of fusion at a given temperature (kJ/mol).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| log10WS | -2.10 | Aq. Sol... | |
| logPoct/wat | 1.274 | Crippen Calculated Property | |
| McVol | 252.180 | ml/mol | McGowan Calculated Property |
| Tfus | 427.40 | K | Aq. Sol... |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔfusH | 46.36 | kJ/mol | 423.30 | NIST |
Similar Compounds
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Sources
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