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57004-60-1 molecular structure
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1-(3-methoxyphenyl)guanidine

ChemBase ID: 117397
Molecular Formular: C8H11N3O
Molecular Mass: 165.19244
Monoisotopic Mass: 165.09021199
SMILES and InChIs

SMILES:
C(=N)(Nc1cc(OC)ccc1)N
Canonical SMILES:
COc1cccc(c1)NC(=N)N
InChI:
InChI=1S/C8H11N3O/c1-12-7-4-2-3-6(5-7)11-8(9)10/h2-5H,1H3,(H4,9,10,11)
InChIKey:
GHJPWSGXHWIAEQ-UHFFFAOYSA-N

Cite this record

CBID:117397 http://www.chembase.cn/molecule-117397.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-methoxyphenyl)guanidine
N-(3-methoxyphenyl)guanidine
IUPAC Traditional name
1-(3-methoxyphenyl)guanidine
N-(3-methoxyphenyl)guanidine
Synonyms
N-(3-methoxyphenyl)guanidine
N-(3-Methoxy-phenyl)-guanidine
1-(3-Methoxyphenyl)guanidine
CAS Number
57004-60-1
MDL Number
MFCD04973396
PubChem SID
162102451
PubChem CID
7018035

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.6244528  LogD (pH = 7.4) -1.5243967 
Log P 0.7895676  Molar Refractivity 58.655 cm3
Polarizability 17.686163 Å3 Polar Surface Area 71.13 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
1.336 expand Show data source
Purity
95+% expand Show data source
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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