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24016-03-3 molecular structure
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3-(benzyloxy)pyridin-2-amine

ChemBase ID: 2093
Molecular Formular: C12H12N2O
Molecular Mass: 200.23648
Monoisotopic Mass: 200.09496301
SMILES and InChIs

SMILES:
Nc1ncccc1OCc1ccccc1
Canonical SMILES:
Nc1ncccc1OCc1ccccc1
InChI:
InChI=1S/C12H12N2O/c13-12-11(7-4-8-14-12)15-9-10-5-2-1-3-6-10/h1-8H,9H2,(H2,13,14)
InChIKey:
NMCBWICNRJLKKM-UHFFFAOYSA-N

Cite this record

CBID:2093 http://www.chembase.cn/molecule-2093.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(benzyloxy)pyridin-2-amine
IUPAC Traditional name
3-(benzyloxy)pyridin-2-amine
@3-(benzyloxy)pyridin-2-amine
Synonyms
3-(Benzyloxy)Pyridin-2-Amine
3-(Benzyloxy)pyridin-2-amine
2-Aminopyridin-3-yl benzyl ether
2-Amino-3-(benzyloxy)pyridine
2-Amino-3-benzyloxypyridine
[(3-(Benzyloxy)pyridin-2-yl])amine
3-Benzyloxypyridin-2-amine
3-Benzyloxy-2-aminopyridine
3-(Phenylmethoxy)-2-pyridinamine
NSC 298538
2-Amino-3-benzyloxypyridine
2-氨基-3-苄氧基吡啶
CAS Number
24016-03-3
EC Number
245-983-9
MDL Number
MFCD00006316
Beilstein Number
392674
PubChem SID
24848659
46508486
160965547
PubChem CID
90334

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
H Acceptors H Donor
LogD (pH = 5.5) 1.1467285  LogD (pH = 7.4) 2.0345623 
Log P 2.0879068  Molar Refractivity 59.9908 cm3
Polarizability 22.684238 Å3 Polar Surface Area 48.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Log P 2.0  LOG S -1.5 
Solubility (Water) 6.29e+00 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Methanol expand Show data source
Apperance
Buff Coloured Solid expand Show data source
Melting Point
92-94 °C(lit.) expand Show data source
92-94°C expand Show data source
92-94°C expand Show data source
Storage Warning
Irritant/Store under Argon expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
26-37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Gene Information
human ... MAPK14(1432) expand Show data source
Purity
97% expand Show data source
98% expand Show data source
98+% expand Show data source
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C12H12N2O expand Show data source

DETAILS

DETAILS

DrugBank DrugBank Sigma Aldrich Sigma Aldrich TRC TRC
DrugBank - DB02352 external link
Drug information: experimental
Sigma Aldrich - 144487 external link
Packaging
5, 25 g in glass bottle
Toronto Research Chemicals - A600225 external link
2-Amino-3-benzyloxypyridine is used in preparation of pyridinyl/pyridazinyloxymethyl substituted Raf kinase inhibitors.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Jen, T., et al.: J. Med. Chem., 20, 1258 (1977)
  • • Chung, D., et al.: Antican. Res., 11, 1373 (1977)
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PATENTS

PATENTS

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INTERNET

INTERNET

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