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104504-42-9

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Basic Information
CAS No.: 104504-42-9
Name: AC-D-BPA-OH
Molecular Structure:
Molecular Structure of 104504-42-9 (AC-D-BPA-OH)
Formula: C18H17NO4
Molecular Weight: 311.33
Synonyms: N-Acetyl-4-(phenylcarbonyl)-D-phenylalanine;
Density: 1.241 g/cm3
Boiling Point: 585.2 °C at 760 mmHg
Flash Point: 307.7 °C
PSA: 86.96000
LogP: 2.88970
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Specification

The CAS registry number of D-Phenylalanine,N-acetyl-4-benzoyl- is 104504-42-9. This chemical is also named as (R)-2-Acetamido-3-(4-benzoylphenyl)propanoic acid. In addition, its molecular formula is C18H17NO4 and molecular weight is 311.33. Its systematic name is called N-Acetyl-4-(phenylcarbonyl)-D-phenylalanine.

Physical properties about D-Phenylalanine,N-acetyl-4-benzoyl- are: (1)ACD/LogP: 1.74; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.59; (4)ACD/LogD (pH 7.4): -1.89; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 5; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 6; (11)Index of Refraction: 1.589; (12)Molar Refractivity: 84.64 cm3; (13)Molar Volume: 250.8 cm3; (14)Surface Tension: 52.4 dyne/cm; (15)Density: 1.241 g/cm3; (16)Flash Point: 307.7 °C; (17)Enthalpy of Vaporization: 91.96 kJ/mol; (18)Boiling Point: 585.2 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)[C@H](NC(=O)C)Cc1ccc(cc1)C(=O)c2ccccc2
(2)InChI: InChI=1/C18H17NO4/c1-12(20)19-16(18(22)23)11-13-7-9-15(10-8-13)17(21)14-5-3-2-4-6-14/h2-10,16H,11H2,1H3,(H,19,20)(H,22,23)/t16-/m1/s1
(3)InChIKey: WLYJTWQCNXWBRA-MRXNPFEDBT