| Specification: |
This chemical is called 3-Bromo-D-phenylalanine, and its systematic name is (2R)-2-ammonio-3-(3-bromophenyl)propanoate. With the molecular formula of C9H10BrNO2, its molecular weight is 244.09. In addition, the CAS registry number of this chemical is 99295-78-0, and its product category is Amino Acid. Moreover, this chemical is white powder, and it should be stored at RT.
Other characteristics of the 3-Bromo-D-phenylalanine can be summarised as followings: (1)ACD/LogP: 1.89; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.61; (4)ACD/LogD (pH 7.4): -0.62; (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: 4; (12)Polar Surface Area: 37.3 Å2; (13)Index of Refraction: 1.608; (14)Molar Refractivity: 53.18 cm3; (15)Molar Volume: 153.6 cm3; (16)Polarizability: 21.08×10-24cm3; (17)Surface Tension: 57.1 dyne/cm; (18)Density: 1.588 g/cm3; (19)Flash Point: 176.6 °C; (20)Enthalpy of Vaporization: 64.89 kJ/mol; (21)Boiling Point: 368.4 °C at 760 mmHg; (22)Vapour Pressure: 4.46E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Brc1cc(ccc1)C[C@H](C([O-])=O)[NH3+]
(2)InChI: InChI=1/C9H10BrNO2/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m1/s1
(3)InChIKey: GDMOHOYNMWWBAU-MRVPVSSYBY
(4)Std. InChI: InChI=1S/C9H10BrNO2/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m1/s1
(5)Std. InChIKey: GDMOHOYNMWWBAU-MRVPVSSYSA-N
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