Basic information
- CAS
107914-11-4- Standard SMILES
COc1ccc(OC)c2c1C1CC(N=C(N)N)C2O1- InChIKey
XICAVBYZWLAWAD-UHFFFAOYSA-N- Molecular formula
- C13H17N3O3
- Average molar mass
- 263.29 g/mol
- Monoisotopic mass
- 263.12699141
Overview
structure given in first source
Names & identifiers
- Preferred name
- 2-Guanidino-5,8-dimethoxy-1,2,3,4-tetrahydro-1,4-epoxynaphthalene
- IUPAC
- 2-(3,6-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-yl)guanidine
- English name
- 2-guanidino-5,8-dimethoxy-1,2,3,4-tetrahydro-1,4-epoxynaphthalene
- Molecular formula
- C13H17N3O3
- Molecular weight
- 263.29
Names & synonyms
2-Gdten107914-11-42-Guanidino-5,8-dimethoxy-1,2,3,4-tetrahydro-1,4-epoxynaphthaleneRefChem:87241CHEMBL1178082DTXSID109105852-(3,6-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-yl)guanidineN-(5,8-Dimethoxy-1,2,3,4-tetrahydro-1,4-epoxynaphthalen-2-yl)guanidineGuanidine, (1,2,3,4-tetrahydro-5,8-dimethoxy-1,4-epoxynaphthalen-2-yl)-, (1α,2α,4α)- (9CI)
Database identifiers
- CAS
107914-11-4- PubChem CID
- 147138
- DTXSID
DTXSID10910585- ChEMBL
CHEMBL1178082
Properties
Computed structural properties
- XLogP
- -0.2
- Topological polar surface area
- 92.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 372
Physicochemical properties
- Boiling point
- 408.1 · 408.1±55.0 °C(Predicted)
- Density
- 1.52 · 1.52±0.1 g/cm3(Predicted)
- pka
- 12.1 · 12.10±0.70(Predicted)
Chemistry & industry
Suppliers2 total
HONEST JOY HOLDINGS LIMITED[email protected]
CHEMICAL LAND21[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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