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5-Amino-2-methoxypyridine(CAS No. 6628-77-9)

5-Amino-2-methoxypyridine C6H8N2O (cas 6628-77-9) Molecular Structure

6628-77-9 Structure

Identification and Related Records

【Name】
5-Amino-2-methoxypyridine
【Iupac name】
6-methoxypyridin-3-amine
【CAS Registry number】
6628-77-9
【Synonyms】
Pyridine, 5-amino-2-methoxy-
6-methoxypyridin-3-amine
6-Methoxy-3-pyridylamine
3-Pyridinamine, 6-methoxy-
5-22-11-00408 (Beilstein Handbook Reference)
2-methoxy-5-aminopyridine
【EINECS(EC#)】
229-612-8
【Molecular Formula】
C6H8N2O (Products with the same molecular formula)
【Molecular Weight】
124.14
【Inchi】
InChI=1/C6H8N2O/c1-9-6-3-2-5(7)4-8-6/h2-4H,7H2,1H3
【Canonical SMILES】
COC1=NC=C(C=C1)N
【MOL File】
6628-77-9.mol

Chemical and Physical Properties

【Appearance】
light red to colorless powder/liquid
【Density】
1.575
【Melting Point】
29-31℃
【Boiling Point】
85-90℃ (1 mmHg)
【Refractive Index】
n20/D 1.575(lit.)
【Flash Point】
109.5 °C
【Water】
Slightly soluble
【Solubilities】
slightly soluble in Water
【Storage temp】
Keep tightly closed. Store in a cool dry place. Store at 2-8 C
【Computed Properties】
Molecular Weight:124.14052 [g/mol]
Molecular Formula:C6H8N2O
XLogP3:1
H-Bond Donor:1
H-Bond Acceptor:3
Rotatable Bond Count:1
Exact Mass:124.063663
MonoIsotopic Mass:124.063663
Topological Polar Surface Area:48.1
Heavy Atom Count:9
Formal Charge:0
Complexity:87.1
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Donor Count:1
Feature 3D Cation Count:1
Feature 3D Ring Count:1
Effective Rotor Count:1
Conformer Sampling RMSD:0.4
CID Conformer Count:2

Safety and Handling

【Hazard Codes】
Xn:Harmful
【Risk Statements】
R22;R36/37/38
【Safety Statements 】
S26;S37/39
【HazardClass】
IRRITANT
【Hazard Note】

Irritant

【Specification】

The 5-Amino-2-methoxypyridine?with cas registry number of 6628-77-9 belongs to the classes in Pyridine; Pyridines, Pyrimidines, Purines and Pteredines; Pyridine series; Pyridines derivates; Pyridines; Boronic Acid; C6; Heterocyclic Building Blocks; Amino-pyridine series. Its EINECS?registry number is 229-612-8. This chemical is also known as Pyridine, 5-amino-2-methoxy- and 6-Methoxy-3-pyridylamine which is also its IUPAC name.

Physical properties about this chemical are:?(1)ACD/LogP: 0.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.46; (4)ACD/LogD (pH 7.4): 0.47; (5)ACD/BCF (pH 5.5): 1.29; (6)ACD/BCF (pH 7.4): 1.34; (7)ACD/KOC (pH 5.5): 41.42; (8)ACD/KOC (pH 7.4): 42.98; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.56 ; (13)Molar Refractivity: 35.25 cm3; (14)Molar Volume: 108.9 cm3; (15)Surface Tension: 46.1 dyne/cm; (16)Density: 1.139 g/cm3; (17)Flash Point: 109.5 °C; (18)Enthalpy of Vaporization: 50.27 kJ/mol; (19)Boiling Point: 264.8 °C at 760 mmHg; (20)Vapour Pressure: 0.00951 mmHg at 25°C.

Preparation of?5-Amino-2-methoxypyridine: this chemical can be made by?2-methoxy-5-nitro-pyridine?by using reagents Me3SiSNa and 1,3-dimethyl2-imidazolidinone under the reaction temperature 185 ℃. The?reaction time is 3 hours. The yield is 70%.

Uses of?5-Amino-2-methoxypyridine: it can used to prepare?3-amino-2-bromo-6-methoxypyridine?by using reagents NaOAc and Br2, solvent Acetic acid with reaction time 20 min. The yield is 60%.

When you are using this chemical, please be cautious about it as the following:
This chemical is harmful if swallowed and irritating to eyes, respiratory system and skin. Wear suitable protective clothing, gloves and eye/face protection during using it. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: COC1=NC=C(C=C1)N;
(2)InChI: InChI=1S/C6H8N2O/c1-9-6-3-2-5(7)4-8-6/h2-4H,7H2,1H3;
(3)InChIKey: UUVDJIWRSIJEBS-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 1250mg/kg (1250mg/kg) ? Journal of Pharmacology and Experimental Therapeutics. Vol. 89, Pg. 153, 1947.

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