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496864-16-5

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Basic Information
CAS No.: 496864-16-5
Name: RP107
Molecular Structure:
Molecular Structure of 496864-16-5 (RP107)
Formula: C16H17N3O
Molecular Weight: 267.33
Synonyms: Phenol,4-(7-butyl-4H-pyrrolo[2,3-b]pyrazin-6-yl)- (9CI);7-butyl-6-(4-hydroxyphenyl)-5H-pyrrolo[2,3-b]pyrazine;Aloisine A;4-(7-butyl-5H-pyrrolo[2,3-b]pyrazin-6-yl)phenol;7-n-Butyl-6-(4-hydroxyphenyl)[5H]pyrrolo[2,3-b]pyrazine;phenol, 4-(7-butyl-5H-pyrrolo[2,3-b]pyrazin-6-yl)-;
Density: 1.227 g/cm3
Melting Point: 281-283°C
Risk Codes: 36/37/38
Safety: 26-36/37
PSA: 61.80000
LogP: 3.67310
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Specification

The Phenol,4-(7-butyl-5H-pyrrolo[2,3-b]pyrazin-6-yl)-, with the CAS registry number 496864-16-5, has the systematic name of 4-(7-butyl-5H-pyrrolo[2,3-b]pyrazin-6-yl)phenol. It is a kind of yellow solid, and belongs to the following product categories: All Inhibitors; Inhibitors; Protein Kinase Inhibitors and Activators. And the molecular formula of the chemical is C16H17N3O.

The characteristics of Phenol,4-(7-butyl-5H-pyrrolo[2,3-b]pyrazin-6-yl)- are as followings: (1)ACD/LogP: 4.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.87; (4)ACD/LogD (pH 7.4): 4.87; (5)ACD/BCF (pH 5.5): 2973.58; (6)ACD/BCF (pH 7.4): 2980.13; (7)ACD/KOC (pH 5.5): 10642.8; (8)ACD/KOC (pH 7.4): 10666.26; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 61.8 Å2; (13)Index of Refraction: 1.655; (14)Molar Refractivity: 79.99 cm3; (15)Molar Volume: 217.8 cm3; (16)Polarizability: 31.71×10-24cm3; (17)Surface Tension: 58.8 dyne/cm; (18)Density: 1.227 g/cm3.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Oc1ccc(cc1)c3nc2nccnc2c3CCCC
(2)InChI: InChI=1/C16H17N3O/c1-2-3-4-13-14(11-5-7-12(20)8-6-11)19-16-15(13)17-9-10-18-16/h5-10,20H,2-4H2,1H3,(H,18,19)
(3)InChIKey: PRIGRJPRGZCFAS-UHFFFAOYAZ