3-(benzyloxy)pyridin-2-amine

• ChemBase ID: 2093
• Molecular Formular: C12H12N2O
• Molecular Mass: 200.23648
• Monoisotopic Mass: 200.09496301
• 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

NAMES AND DATABASE IDS

Names

• 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; 2-Aminopyridin-3-yl benzyl ether; 2-Amino-3-(benzyloxy)pyridine; [(3-(Benzyloxy)pyridin-2-yl])amine; 3-Benzyloxypyridin-2-amine; 3-Benzyloxy-2-aminopyridine; 3-(Phenylmethoxy)-2-pyridinamine; NSC 298538; 2-Amino-3-benzyloxypyridine; 3-(Benzyloxy)Pyridin-2-Amine; 2-Amino-3-benzyloxypyridine; 2-氨基-3-苄氧基吡啶

Database IDs

• CAS Number: 24016-03-3
• EC Number: 245-983-9
• MDL Number: MFCD00006316
• Beilstein Number: 392674
• PubChem SID: 46508486; 24848659; 160965547
• PubChem CID: 90334

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1467285
• LogD (pH = 7.4): 2.0345623
• Log P: 2.0879068
• Molar Refractivity: 59.9908 cm^3
• Polarizability: 22.684238 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.0
• LOG S: -1.5
• Solubility (Water): 6.29e+00 g/l

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Buff Coloured Solid
• Melting Point: 92-94 °C(lit.); 92-94°C; 92-94°C

Safety Information

• Storage Warning: Irritant/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: human ... MAPK14(1432)

Product Information

• Purity: 97%; 98%; 98+%; 99%
• Empirical Formula (Hill Notation): C12H12N2O

DETAILS

DrugBank - DB02352

Drug information: experimental

Sigma Aldrich - 144487

Packaging
5, 25 g in glass bottle

Toronto Research Chemicals - A600225

2-Amino-3-benzyloxypyridine is used in preparation of pyridinyl/pyridazinyloxymethyl substituted Raf kinase inhibitors.

REFERENCES

• Jen, T., et al.: J. Med. Chem., 20, 1258 (1977)
• Chung, D., et al.: Antican. Res., 11, 1373 (1977)