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3-Amino-5-bromopyridine(CAS No. 13535-01-8)

3-Amino-5-bromopyridine C5H5BrN2 (cas 13535-01-8) Molecular Structure

13535-01-8 Structure

Identification and Related Records

【Name】
3-Amino-5-bromopyridine
【Iupac name】
5-bromopyridin-3-amine
【CAS Registry number】
13535-01-8
【Synonyms】
5-bromopyridin-3-amine
3-Amino-5-Bromo Pyridine
【Molecular Formula】
C5H5BrN2 (Products with the same molecular formula)
【Molecular Weight】
173.01
【Inchi】
InChI=1/C5H5ClN2/c6-4-1-5(7)3-8-2-4/h1-3H,7H2
【Canonical SMILES】
C1=C(C=NC=C1Br)N
【MOL File】
13535-01-8.mol

Chemical and Physical Properties

【Appearance】
Light yellow crystal
【Density】
1.71 g/cm3
【Melting Point】
65-69℃
【Boiling Point】
287.6 °C at 760mmHg
【Vapour】
0.005mmHg at 25°C
【Refractive Index】
1.607
【Flash Point】
287.6 °C at 760mmHg
【Computed Properties】
Molecular Weight:173.0106 [g/mol]
Molecular Formula:C5H5BrN2
XLogP3-AA:0.9
H-Bond Donor:1
H-Bond Acceptor:2
Rotatable Bond Count:0
Exact Mass:171.963611
MonoIsotopic Mass:171.963611
Topological Polar Surface Area:38.9
Heavy Atom Count:8
Formal Charge:0
Complexity:76.8
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 Acceptor Count:1
Feature 3D Donor Count:1
Feature 3D Cation Count:1
Feature 3D Hydrophobe Count:1
Feature 3D Ring Count:1
Effective Rotor Count:0
Conformer Sampling RMSD:0.4
CID Conformer Count:1

Safety and Handling

【Hazard Codes】
Xn:Harmful
【Risk Statements】
R22;R36/37/38
【Safety Statements 】
S26;S36/37
【HazardClass】
IRRITANT
【Hazard Note】

Harmful

【Transport】
Cool, dry,tightly closed
【Specification】

The IUPAC name of?3-Amino-5-bromopyridine is?5-bromopyridin-3-amine. With the?CAS registry number 13535-01-8,?it is also named as 3-Pyridinamine, 5-bromo-. The?product's categories are?blocks; bromides; pyridines, pyrimidines, purines and pteredines; pharmacetical; amines; pyridine derivertives; chiral chemicals; boronic acid.?It is?light yellow crystal which?can be used in organic synthesis.?Additionally, this chemical can be produced from 3,5-dibromo-pyridine by aminolysis.

The other characteristics of this product can be summarized as:?(1)ACD/LogP: 1.04; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.031; (4)ACD/LogD (pH 7.4): 1.039; (5)ACD/BCF (pH 5.5): 3.557; (6)ACD/BCF (pH 7.4): 3.629; (7)ACD/KOC (pH 5.5): 85.828; (8)ACD/KOC (pH 7.4): 87.552; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.636; (13)Molar Refractivity: 36.27 cm3; (14)Molar Volume: 101.122 cm3; (15)Polarizability: 14.379×10-24 cm3; (16)Surface Tension: 56.917 dyne/cm; (17)Enthalpy of Vaporization: 52.679 kJ/mol; (18)Vapour Pressure: 0.002 mmHg at 25°C; (19)Exact Mass: 171.963611; (20)MonoIsotopic Mass: 171.963611; (21)Topological Polar Surface Area: 38.9; (22)Heavy Atom Count: 8; (23)Complexity: 76.8.

When you are using this chemical, please be cautious about it as the following:
It is not only harmful if swallowed, but also irritating to eyes, respiratory system and skin.?In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?If you want to contact this product, you must wear suitable protective clothing and gloves.

People can use the following data to convert to the molecule structure.
1. SMILES:c1c(cncc1Br)N
2.?InChI:InChI=1/C5H5BrN2/c6-4-1-5(7)3-8-2-4/h1-3H,7H2?
3.?InChIKey:MDQXGHBCDCOOSM-UHFFFAOYAI

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Raw materials

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