-
Name
methyl 2-amino-2-(5-bromopyridin-3-yl)hexanoate
- EINECS
- CAS No. 856886-54-9
- Density 1.355 g/cm3
- Solubility
- Melting Point
- Formula C12H17BrN2O2
- Boiling Point 349.9 °C at 760 mmHg
- Molecular Weight 301.18
- Flash Point 165.4 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 2-Amino-2-(5-bromopyridine-3-yl)hexanoic acid methyl ester;
- PSA 65.21000
- LogP 3.06160
2-Amino-2-(5-bromopyridine-3-yl)hexanoic acid methyl ester Specification
The systematic name of 2-Amino-2-(5-bromopyridine-3-yl)hexanoic acid methyl ester is Methyl 2-amino-2-(5-bromo-3-pyridyl)hexanoate. With the CAS registry number 856886-54-9, it is also named as 3-Pyridineacetic acid, a-amino-5-bromo-a-butyl-, methyl ester. The product's category is indanone & indene. Besides, its molecular formula is C12H17BrN2O2 and its molecular weight is 301.18.
The other characteristics of 2-Amino-2-(5-bromopyridine-3-yl)hexanoic acid methyl ester can be summarized as: (1)ACD/LogP: 2.61; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.33; (4)ACD/LogD (pH 7.4): 2.61; (5)H bond acceptors: 4; (6)H bond donors: 2; (7)Freely Rotating Bonds: 7; (8)Polar Surface Area: 65.21 Å2; (9)Index of Refraction: 1.539; (10)Molar Refractivity: 69.63 cm3; (11)Molar Volume: 222.2 cm3; (12)Polarizability: 27.6×10-24cm3; (13)Surface Tension: 44.2 dyne/cm; (14)Density: 1.355 g/cm3; (15)Flash Point: 165.4 °C; (16)Enthalpy of Vaporization: 59.44 kJ/mol; (17)Boiling Point: 349.9 °C at 760 mmHg; (18)Vapour Pressure: 4.56E-05 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES:CCCCC(c1cc(cnc1)Br)(C(=O)OC)N
(2)InChI:InChI=1/C12H17BrN2O2/c1-3-4-5-12(14,11(16)17-2)9-6-10(13)8-15-7-9/h6-8H,3-5,14H2,1-2H3
(3)InChIKey:IMJCEDWUDGKTLD-UHFFFAOYAX
(4)Std. InChI:InChI=1S/C12H17BrN2O2/c1-3-4-5-12(14,11(16)17-2)9-6-10(13)8-15-7-9/h6-8H,3-5,14H2,1-2H3
(5)Std. InChIKey:IMJCEDWUDGKTLD-UHFFFAOYSA-N
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