CAS No.107254-86-4,NPPB Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	107254-86-4
Name:	NPPB

Formula:	C₁₆H₁₆N₂O₄
Molecular Weight:	300.3092
Synonyms:	5-Nitro-2-(3-phenylpropylamino)benzoic acid;HOE 144;Hoechst 144;NPPB;3-Nitro-6-[(3-phenylpropyl)amino]benzoic acid;2-Phenpropylamino-5-nitrobenzoic acid;
Density:	1.323 g/cm³
Melting Point:	178-179 °C
Boiling Point:	523.5 °C at 760 mmHg
Flash Point:	270.4 °C
Solubility:	Soluble in DMSO (50mg/ml) or 100% ethanol (3mg/ml) and insoluble in water
Appearance:	Light yellow to yellow solid
PSA:	95.15000
LogP:	3.93390

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Specification

The Benzoic acid,5-nitro-2-[(3-phenylpropyl)amino]-, with the CAS registry number 107254-86-4, is also known as 2-Phenpropylamino-5-nitrobenzoic acid. This chemical's molecular formula is C₁₆H₁₆N₂O₄ and molecular weight is 300.31. What's more, its systematic name is 5-Nitro-2-[(3-phenylpropyl)amino]benzoic acid and it belongs to the product category of Chloride Channel. Besides, its classification codes are Angiogenesis Inhibitors; Angiogenesis Modulating Agents; Antineoplastic Agents; Growth Inhibitors; Growth Substances. The product is stable at common pressure and temperature, and it should be sealed and stored in a cool and dry place. It should be protected from oxidizers and its storage temperature is -20 °C.

Physical properties of Benzoic acid,5-nitro-2-[(3-phenylpropyl)amino]- are: (1)ACD/LogP: 5.68; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 3.07; (4)ACD/LogD (pH 7.4): 2.54; (5)ACD/BCF (pH 5.5): 29.8; (6)ACD/BCF (pH 7.4): 8.86; (7)ACD/KOC (pH 5.5): 71.63; (8)ACD/KOC (pH 7.4): 21.3; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 75.36 Å²; (13)Index of Refraction: 1.653; (14)Molar Refractivity: 83.09 cm³; (15)Molar Volume: 226.9 cm³; (16)Polarizability: 32.93×10^-24cm³; (17)Surface Tension: 61.4 dyne/cm; (18)Density: 1.323 g/cm³; (19)Flash Point: 270.4 °C; (20)Enthalpy of Vaporization: 83.92 kJ/mol; (21)Boiling Point: 523.5 °C at 760 mmHg; (22)Vapour Pressure: 8.73E-12 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C(C=C1)CCCNC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)O
(2)InChI: InChI=1S/C16H16N2O4/c19-16(20)14-11-13(18(21)22)8-9-15(14)17-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11,17H,4,7,10H2,(H,19,20)
(3)InChIKey: WBSMIPAMAXNXFS-UHFFFAOYSA-N