Basic information
- Name:
(2S)-Hydroxy(phenyl)acetic acid (2R)-N-benzyl-1-(4-methoxyphenyl)propan-2-amine
- CAS No.:
188690-84-8
- Molecular Structure:
- Formula:
- C17H21NO.C8H8O3
- Molecular Weight:
- 407.51
- Synonyms:
- (2S)-HYDROXY(PHENYL)ACETIC ACID (2R)-N-BENZYL-1-(4-METHOXYPHENYL)PROPAN-2-AMINE (1:1) (SALT);
- Boiling Point:
- 592.1 °C at 760 mmHg
- Flash Point:
- 311.9 °C
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Specification
The cas register number of (2S)-Hydroxy(phenyl)acetic acid (2R)-N-benzyl-1-(4-methoxyphenyl)propan-2-amine is 188690-84-8. It also can be called as R-(N-benzyl-2-amino)-1-(4-methoxyphenyl)propane(S)-Mandelic Acid Salt and the Systematic name about this chemical is (2R)-N-benzyl-1-(4-methoxyphenyl)propan-2-aminium (2S)-hydroxy(phenyl)ethanoate.
Physical properties about (2S)-Hydroxy(phenyl)acetic acid (2R)-N-benzyl-1-(4-methoxyphenyl)propan-2-amine are: (1)ACD/LogP: 4.76; (2)#H bond acceptors: 5; (3)#H bond donors: 3; (4)#Freely Rotating Bonds: 9; (5)Polar Surface Area: 58.59Å2; (6)Flash Point: 311.9 °C; (7)Enthalpy of Vaporization: 92.88 kJ/mol; (8)Boiling Point: 592.1 °C at 760 mmHg; (9)Vapour Pressure: 7.22E-15 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: [O-]C(=O)[C@@H](O)c1ccccc1.O(c1ccc(cc1)C[C@H]([NH2+]Cc2ccccc2)C)C
(2)InChI: InChI=1/C17H21NO.C8H8O3/c1-14(18-13-16-6-4-3-5-7-16)12-15-8-10-17(19-2)11-9-15;9-7(8(10)11)6-4-2-1-3-5-6/h3-11,14,18H,12-13H2,1-2H3;1-5,7,9H,(H,10,11)/t14-;7-/m10/s1
(3)InChIKey: PDWPSGIFFIAUNQ-HQGDCIDMBF
(4)Std. InChI: InChI=1S/C17H21NO.C8H8O3/c1-14(18-13-16-6-4-3-5-7-16)12-15-8-10-17(19-2)11-9-15;9-7(8(10)11)6-4-2-1-3-5-6/h3-11,14,18H,12-13H2,1-2H3;1-5,7,9H,(H,10,11)/t14-;7-/m10/s1
(5)Std. InChIKey: PDWPSGIFFIAUNQ-HQGDCIDMSA-N
