CAS No.330645-19-7,3-(P-BENZYLOXYPHENYL)-DL-BETA-ALANINE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	330645-19-7
Name:	3-(P-BENZYLOXYPHENYL)-DL-BETA-ALANINE
Article Data:	3

Formula:	C₁₆H₁₇NO₃
Molecular Weight:	271.12
Synonyms:	3-Amino-3-(4-phenylmethoxyphenyl)propanoic acid;
Density:	1.219 g/cm³
Boiling Point:	460.9 °C at 760 mmHg
Flash Point:	232.6 °C
PSA:	72.55000
LogP:	3.44040

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Specification

The Benzenepropanoicacid, b-amino-4-(phenylmethoxy)-, with the CAS registry number 330645-19-7, is also known as 3-(P-Benzyloxyphenyl)-DL-β-alanine. This chemical's molecular formula is C₁₆H₁₇NO₃ and molecular weight is 271.31108. What's more, both its IUPAC name and systematic name are the same which is called 3-Amino-3-(4-phenylmethoxyphenyl)propanoic acid.

Physical properties about Benzenepropanoicacid, b-amino-4-(phenylmethoxy)- are: (1)ACD/LogP: 2.48; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.02; (4)ACD/LogD (pH 7.4): -0.02; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.68; (8)ACD/KOC (pH 7.4): 1.68; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 38.77 Å²; (13)Index of Refraction: 1.605; (14)Molar Refractivity: 76.7 cm³; (15)Molar Volume: 222.5 cm³; (16)Surface Tension: 53.5 dyne/cm; (17)Density: 1.219 g/cm³; (18)Flash Point: 232.6 °C; (19)Enthalpy of Vaporization: 76.04 kJ/mol; (20)Boiling Point: 460.9 °C at 760 mmHg; (21)Vapour Pressure: 2.72E-09 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)CC(c2ccc(OCc1ccccc1)cc2)N
(2) InChI: InChI=1/C16H17NO3/c17-15(10-16(18)19)13-6-8-14(9-7-13)20-11-12-4-2-1-3-5-12/h1-9,15H,10-11,17H2,(H,18,19)
(3) InChIKey: VODMAXQPPKRFPS-UHFFFAOYAD