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876316-38-0 molecular structure
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[2-(pyrrolidin-1-yl)pyridin-4-yl]methanamine

ChemBase ID: 92872
Molecular Formular: C10H15N3
Molecular Mass: 177.2462
Monoisotopic Mass: 177.1265975
SMILES and InChIs

SMILES:
N1(c2nccc(c2)CN)CCCC1
Canonical SMILES:
NCc1ccnc(c1)N1CCCC1
InChI:
InChI=1S/C10H15N3/c11-8-9-3-4-12-10(7-9)13-5-1-2-6-13/h3-4,7H,1-2,5-6,8,11H2
InChIKey:
BNVQNNKKUNFIND-UHFFFAOYSA-N

Cite this record

CBID:92872 http://www.chembase.cn/molecule-92872.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-(pyrrolidin-1-yl)pyridin-4-yl]methanamine
IUPAC Traditional name
[2-(pyrrolidin-1-yl)pyridin-4-yl]methanamine
Synonyms
(2-pyrrolidin-1-ylpyrid-4-yl)methylamine
(2-Pyrrolidin-1-ylpyrid-4-yl)methylamine 97%
(2-(Pyrrolidin-1-yl)pyridin-4-yl)methanamine
(2-pyrrolidin-1-ylpyridin-4-yl)methylamine
CAS Number
876316-38-0
MDL Number
MFCD08435907
PubChem SID
162079570
PubChem CID
16227951

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.0214794  LogD (pH = 7.4) -0.960506 
Log P 0.98964065  Molar Refractivity 54.6576 cm3
Polarizability 20.57434 Å3 Polar Surface Area 42.15 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
52.5-55°C expand Show data source
Hydrophobicity(logP)
0.945 expand Show data source
Storage Warning
Corrosive expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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