CAS No.149648-52-2,7-Phenylcarbamoylheptanoic acid Suppliers

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Basic Information

Molecular Structure:
CAS No.:	149648-52-2
Name:	7-Phenylcarbamoylheptanoic acid
Article Data:	36

Formula:	C₁₄H₁₉NO₃
Molecular Weight:	249.31
Synonyms:	Suberanilicacid;7-Phenylcarbamoylheptanoic acid;8-Oxo-8-(phenylamino)octanoic acid;
Density:	1.153 g/cm³
Melting Point:	123 °C
Boiling Point:	488.556 °C at 760 mmHg
Flash Point:	249.27 °C
PSA:	66.40000
LogP:	3.12330

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Specification

The systematic name of 7-Phenylcarbamoylheptanoic acid is 8-oxo-8-(phenylamino)octanoic acid. With the CAS registry number 149648-52-2, it is also named as Octanoic acid,8-oxo-8-(phenylamino)-. In addition, its molecular formula is C₁₄H₁₉NO₃ and molecular weight is 249.31.

The other characteristics of 7-Phenylcarbamoylheptanoic acid can be summarized as: (1)ACD/LogP: 2.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 4; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 56; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 66.4 Å²; (13)Index of Refraction: 1.56; (14)Molar Refractivity: 69.887 cm³; (15)Molar Volume: 216.182 cm³; (16)Polarizability: 27.705×10^-24cm³; (17)Surface Tension: 48.846 dyne/cm; (18)Density: 1.153 g/cm³; (19)Flash Point: 249.27 °C; (20)Melting Point: 123 °C; (21)Enthalpy of Vaporization: 79.487 kJ/mol; (22)Boiling Point: 488.556 °C at 760 mmHg; (23)Vapour Pressure: 0 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(Nc1ccccc1)CCCCCCC(=O)O
(2)InChI: InChI=1/C14H19NO3/c16-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(17)18/h3-5,8-9H,1-2,6-7,10-11H2,(H,15,16)(H,17,18)
(3)InChIKey: PAXDAFSGJPGLGR-UHFFFAOYAP
(4)Std. InChI: InChI=1S/C14H19NO3/c16-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(17)18/h3-5,8-9H,1-2,6-7,10-11H2,(H,15,16)(H,17,18)
(5)Std. InChIKey: PAXDAFSGJPGLGR-UHFFFAOYSA-N