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6379-01-7

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Basic Information
CAS No.: 6379-01-7
Name: CI 52005
Molecular Structure:
Molecular Structure of 6379-01-7 (CI 52005)
Formula: C16H21FN2O
Molecular Weight: 276.3491
Synonyms: 5H-Benzo[a]phenothiazine-2-sulfonicacid, 9-(dimethylamino)-6-hydroxy-5-oxo-, monosodiumsalt (9CI);C.I. Mordant Blue 51 (8CI);C.I. 52055;
EINECS: 208-510-7
Density: 1.14 g/cm3
Melting Point: 290 °C (dec.)(lit.)
Safety: 22-24/25
PSA: 44.95000
LogP: 4.47660
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Specification

The 5H-Benzo[a]phenothiazine-2-sulfonicacid, 9-(dimethylamino)-6-hydroxy-5-oxo-, sodium salt(1:1), with the CAS registry number 6379-01-7, is also known as ZINC05457237. This chemical's molecular formula is C16H21FN2O and molecular weight is 276.163792. Its IUPAC name is called 2-fluoro-N-[(4-propylcyclohexylidene)amino]benzamide.

Physical properties of 5H-Benzo[a]phenothiazine-2-sulfonicacid, 9-(dimethylamino)-6-hydroxy-5-oxo-, sodium salt(1:1): (1)ACD/LogP: 3.28; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.28; (4)ACD/LogD (pH 7.4): 3.28; (5)ACD/BCF (pH 5.5): 183.11; (6)ACD/BCF (pH 7.4): 183.13; (7)ACD/KOC (pH 5.5): 1449.56; (8)ACD/KOC (pH 7.4): 1449.76; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.556; (13)Molar Refractivity: 77.83 cm3; (14)Molar Volume: 241.9 cm3; (15)Surface Tension: 37.9 dyne/cm; (16)Density: 1.14 g/cm3.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCC1CCC(=NNC(=O)C2=CC=CC=C2F)CC1
(2)InChI: InChI=1S/C16H21FN2O/c1-2-5-12-8-10-13(11-9-12)18-19-16(20)14-6-3-4-7-15(14)17/h3-4,6-7,12H,2,5,8-11H2,1H3,(H,19,20)
(3)InChIKey: CWGJLMVTWATBGW-UHFFFAOYSA-N