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127910-31-0

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Basic Information
CAS No.: 127910-31-0
Name: (E)-(+/-)-2-AMINO-4-METHYL-5-PHOSPHONO-3-PENTENOIC ACID
Molecular Structure:
Molecular Structure of 127910-31-0 ((E)-(+/-)-2-AMINO-4-METHYL-5-PHOSPHONO-3-PENTENOIC ACID)
Formula: C6H12NO5P
Molecular Weight: 209.139
Synonyms: 2-Amino-4-methyl-5-phosphono-3-pentenoic acid;
Density: 1.506 g/cm3
Boiling Point: 523.1 °C at 760 mmHg
Flash Point: 270.2 °C
Appearance: White Solid
Hazard Symbols: Xi
Risk Codes: 36/37/38
Safety: 26-36
PSA: 130.66000
LogP: 0.22260
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Specification

The 3-Pentenoic acid,2-amino-4-methyl-5-phosphono-, (3E)-, with the CAS registry number of 127910-31-0, is also known as 2-Amino-4-methyl-5-phosphono-3-pentenoic acid. It belongs to the product categories of Glutamate receptor; Glutamate. Its molecular formula is C6H12NO5P and molecular weight is 209.14. What's more, its IUPAC name is (E)-2-Amino-4-methyl-5-phosphonopent-3-enoic acid.

Physical properties about the 3-Pentenoic acid,2-amino-4-methyl-5-phosphono-, (3E)- are: (1)ACD/LogP: -1.59; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -5.09; (4)ACD/LogD (pH 7.4): -5.25; (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: 6; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 74.88 Å2; (13)Index of Refraction: 1.557; (14)Molar Refractivity: 44.74 cm3; (15)Molar Volume: 138.8 cm3; (16)Surface Tension: 74.6 dyne/cm; (17)Density: 1.506 g/cm3; (18)Flash Point: 270.2 °C; (19)Enthalpy of Vaporization: 87.17 kJ/mol; (20)Boiling Point: 523.1 °C at 760 mmHg; (21)Vapour Pressure: 2.41E-12 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=P(O)(O)C/C(=C/C(N)C(=O)O)C
(2) InChI: InChI=1/C6H12NO5P/c1-4(3-13(10,11)12)2-5(7)6(8)9/h2,5H,3,7H2,1H3,(H,8,9)(H2,10,11,12)/b4-2+
(3) InChIKey: BDYHNCZIGYIOGJ-DUXPYHPUBR