CAS No.148553-51-9,Hexanoic acid,3-(aminomethyl)-5-methyl-, (3R)- Suppliers

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Basic Information

Molecular Structure:
CAS No.:	148553-51-9
Name:	Hexanoic acid,3-(aminomethyl)-5-methyl-, (3R)-
Article Data:	47

Formula:	C₈H₁₇NO₂
Molecular Weight:	159.228
Synonyms:	(R)-Pregabalin;PD 144550;(3R)-3-(Aminomethyl)-5-methylhexanoic acid;(R)-3-Aminomethyl-5-methyl-hexanoic acid;
Density:	0.997 g/cm³
Boiling Point:	274 °C at 760 mmHg
Flash Point:	119.5 °C
PSA:	63.32000
LogP:	1.78240

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Specification

The Hexanoic acid,3-(aminomethyl)-5-methyl-, (3R)- with CAS registry number of 148553-51-9 is also known as (R)-3-Aminomethyl-5-methyl-hexanoic acid. The systematic name is (3R)-3-(Aminomethyl)-5-methylhexanoic acid. In addition, the formula is C₈H₁₇NO₂ and the molecular weight is 159.23.

Physical properties about Hexanoic acid,3-(aminomethyl)-5-methyl-, (3R)- are: (1)ACD/LogP: 1.12; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.39; (4)ACD/LogD (pH 7.4): -1.38; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 29.54Å²; (13)Index of Refraction: 1.464; (14)Molar Refractivity: 44.12 cm³; (15)Molar Volume: 159.6 cm³; (16)Polarizability: 17.49×10^-24cm³; (17)Surface Tension: 37.8 dyne/cm; (18)Density: 0.997 g/cm³; (19)Flash Point: 119.5 °C; (20)Enthalpy of Vaporization: 56.4 kJ/mol; (21)Boiling Point: 274 °C at 760 mmHg; (22)Vapour Pressure: 0.00153 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
1. SMILES: O=C(O)C[C@@H](CC(C)C)CN
2. InChI: InChI=1/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t7-/m1/s1
3. InChIKey: AYXYPKUFHZROOJ-SSDOTTSWBG
4. Std. InChI: InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t7-/m1/s1
5. Std. InChIKey: AYXYPKUFHZROOJ-SSDOTTSWSA-N