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6532-76-9

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Basic Information
CAS No.: 6532-76-9
Name: erythro-3-hydroxy-DL-aspartic acid
Article Data: 35
Molecular Structure:
Molecular Structure of 6532-76-9 (erythro-3-hydroxy-DL-aspartic acid)
Formula: C4H7NO5
Molecular Weight: 149.103
Synonyms: erythro-3-Hydroxy-DL-aspartic acid;
EINECS: 229-431-4
Density: 1.738 g/cm3
Boiling Point: 368.7 °C at 760 mmHg
Flash Point: 176.8 °C
PSA: 120.85000
LogP: -1.45590
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Specification

The IUPAC name of D-Aspartic acid,3-hydroxy-, (3S)-rel- is 2-amino-3-hydroxybutanedioic acid. With the CAS registry number 6532-76-9, it is also named as erythro-3-Hydroxy-DL-aspartic acid. In addition, its molecular formula is C4H7NO5 and its molecular weight is 149.10208.

The other characteristics of D-Aspartic acid,3-hydroxy-, (3S)-rel- can be summarized as: (1)EINECS: 229-431-4; (2)# of Rule of 5 Violations: 1; (3)#H bond acceptors: 6; (4)#H bond donors: 5; (5)#Freely Rotating Bonds: 5; (6)Polar Surface Area: 120.85 Å2; (7)Index of Refraction: 1.583; (8)Molar Refractivity: 28.69 cm3; (9)Molar Volume: 85.7 cm3; (10)Polarizability: 11.37×10-24cm3; (11)Surface Tension: 106.4 dyne/cm; (12)Density: 1.738 g/cm3; (13)Flash Point: 176.8 °C; (14)Enthalpy of Vaporization: 71.21 kJ/mol; (15)Boiling Point: 368.7 °C at 760 mmHg; (16)Vapour Pressure: 6.2E-07 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(O)C(N)[C@H](O)C(O)=O
(2)InChI: InChI=1/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/t1?,2-/m0/s1
(3)InChIKey: YYLQUHNPNCGKJQ-ASHVXDOABO
(4)Std. InChI: InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/t1?,2-/m0/s1
(5)Std. InChIKey: YYLQUHNPNCGKJQ-ASHVXDOASA-N