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| CAS No.: | 29475-64-7 |
|---|---|
| Name: | N-METHYL-D-ALANINE |
| Molecular Structure: | |
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| Formula: | C4H9NO2 |
| Molecular Weight: | 103.121 |
| Synonyms: | Alanine,N-methyl-, D- (8CI);(R)-2-(Methylamino)propanoic acid;D-N-Methylalanine; |
| EINECS: | 802-221-5 |
| Density: | 1.048 g/cm3 |
| Boiling Point: | 190.1 °C at 760 mmHg |
| Flash Point: | 68.8 °C |
| PSA: | 49.33000 |
| LogP: | 0.06980 |
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Specification
The systematic name of N-Methyl-D-alanine is N-methyl-D-alanine. With the CAS registry number 29475-64-7, it is also named as (2R)-2-(Methylamino)propanoic acid hydrochloride. In addition, its molecular formula is C4H9NO2 and molecular weight is 103.12.
The other characteristics of N-Methyl-D-alanine can be summarized as: (1)ACD/LogP: -0.45; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.94; (4)ACD/LogD (pH 7.4): -2.95; (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: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 29.54 Å2; (13)Index of Refraction: 1.435; (14)Molar Refractivity: 25.69 cm3; (15)Molar Volume: 98.3 cm3; (16)Polarizability: 10.18×10-24cm3; (17)Surface Tension: 34.4 dyne/cm; (18)Density: 1.048 g/cm3; (19)Flash Point: 68.8 °C; (20)Enthalpy of Vaporization: 46.99 kJ/mol; (21)Boiling Point: 190.1 °C at 760 mmHg; (22)Vapour Pressure: 0.244 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(O)[C@H](NC)C
(2)InChI: InChI=1/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m1/s1
(3)InChIKey: GDFAOVXKHJXLEI-GSVOUGTGBG
(4)Std. InChI: InChI=1S/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m1/s1
(5)Std. InChIKey: GDFAOVXKHJXLEI-GSVOUGTGSA-N