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54582-01-3
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Basic Information
CAS No.: 54582-01-3
Name: (R)-(4-hydroxyphenyl)(phenylacetamido)acetic acid
Molecular Structure:
Molecular Structure of 54582-01-3 ((R)-(4-hydroxyphenyl)(phenylacetamido)acetic acid)
Formula: C16H15NO4
Molecular Weight: 285.299
Synonyms: (R)-(4-Hydroxyphenyl)(phenylacetamido)acetic acid;(2R)-(4-Hydroxyphenyl)[(phenylacetyl)amino]ethanoic acid;(R)-2-(4-Hydroxyphenyl)-2-(phenylacetylamino)acetic acid;(R)-4-Hydroxy-α-[(phenylacetyl)amino]benzeneacetic acid;
EINECS: 259-246-4
Density: 1.322 g/cm3
Boiling Point: 594 °C at 760 mmHg
Flash Point: 313 °C
PSA: 90.12000
LogP: 2.71710
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Specification

The Benzeneacetic acid,4-hydroxy-a-[(phenylacetyl)amino]-, (R)-(9CI), with the CAS registry number 54582-01-3, is also known as (R)-(4-Hydroxyphenyl)(phenylacetamido)acetic acid. Its EINECS number is 259-246-4. This chemical's molecular formula is C16H15NO4 and molecular weight is 285.29. What's more, its systematic name is (2R)-(4-Hydroxyphenyl)[(phenylacetyl)amino]ethanoic acid.

Physical properties of Benzeneacetic acid,4-hydroxy-a-[(phenylacetyl)amino]-, (R)-(9CI) are: (1)ACD/LogP: 1.48; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 5; (8)#H bond donors: 3; (9)#Freely Rotating Bonds: 6; (10)Polar Surface Area: 86.63 Å2; (11)Index of Refraction: 1.628; (12)Molar Refractivity: 76.62 cm3; (13)Molar Volume: 215.7 cm3; (14)Polarizability: 30.37×10-24 cm3; (15)Surface Tension: 61.5 dyne/cm; (16)Density: 1.322 g/cm3; (17)Flash Point: 313 °C; (18)Enthalpy of Vaporization: 93.12 kJ/mol; (19)Boiling Point: 594 °C at 760 mmHg; (20)Vapour Pressure: 5.9E-15 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C(C=C1)CC(=O)NC(C2=CC=C(C=C2)O)C(=O)O
(2)InChI: InChI=1S/C16H15NO4/c18-13-8-6-12(7-9-13)15(16(20)21)17-14(19)10-11-4-2-1-3-5-11/h1-9,15,18H,10H2,(H,17,19)(H,20,21)/t15-/m1/s1
(3)InChIKey: VYRLGZVBBQVMRK-OAHLLOKOSA-N