- 2(3H)-Benzothiazolone, 6-amino-
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- 2(3H)-Benzothiazolone,6-acetyl-(9CI)
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- 24513-41-51-Naphthalenecarboxylicacid,3,4,4a,5,6,7,8,8a-octahydro-5-[(3E)-5-methoxy-3-methyl-5-oxo-3-penten-1-yl]-5,6,8a-trimethyl-,(4aR,5S,6R,8aR)-
- 24513-51-75H-Cyclohepta[1,2-a:5,4-a']dinaphthalen-5-one,1,2,3,4,4a,7,7a,8,9,9a,10,11,12,13,13a,13b,14,15,15a,15b-eicosahydro-3,11-dihydroxy-4,4,7a,10,10,13a,15b-heptamethyl-,(3R,4aR,7aS,9aR,11R,13aR,13bS,15aS,15bR)- (9CI)
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| Name |
2(3H)-Benzothiazolone, 6-amino- |
EINECS | N/A |
| CAS No. | 245070-78-4 | Density | 1.473 g/cm3 |
| PSA | 87.12000 | LogP | 1.75300 |
| Solubility | N/A | Melting Point |
179-181oC |
| Formula | C7H6N2OS | Boiling Point | 394.6oC at 760 mmHg |
| Molecular Weight | 166.203 | Flash Point | 192.4oC |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
6-Amino-3H-benzothiazol-2-one;6-Aminobenzothiazolone;6-Amino-2(3H)-benzothiazolone;2(3H)-Benzothiazolone,7-amino-(9CI); |
2(3H)-Benzothiazolone, 6-amino- Specification
The systematic name of 2(3H)-Benzothiazolone, 6-amino- is 6-amino-1,3-benzothiazol-2(3H)-one. With the CAS registry number 245070-78-4, it is also named as 6-Aminobenzothiazolone. The product's category is Benzothiazole. In addition, its molecular formula is C7H6N2OS and molecular weight is 166.203.
The other characteristics of 2(3H)-Benzothiazolone, 6-amino- can be summarized as: (1)ACD/LogP: 0.48; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.45; (4)ACD/LogD (pH 7.4): 0.48; (5)ACD/BCF (pH 5.5): 1.27; (6)ACD/BCF (pH 7.4): 1.36; (7)ACD/KOC (pH 5.5): 40.51; (8)ACD/KOC (pH 7.4): 43.3; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 48.85 Å2; (13)Index of Refraction: 1.731; (14)Molar Refractivity: 45.08 cm3; (15)Molar Volume: 112.8 cm3; (16)Polarizability: 17.87×10-24cm3; (17)Surface Tension: 69.8 dyne/cm; (18)Density: 1.473 g/cm3.
People can use the following data to convert to the molecule structure.
(1)SMILES: O=C2Sc1cc(ccc1N2)N
(2)InChI: InChI=1/C7H6N2OS/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,8H2,(H,9,10)
(3)InChIKey: CLYCLRFHPKKUBR-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C7H6N2OS/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,8H2,(H,9,10)
(5)Std. InChIKey: CLYCLRFHPKKUBR-UHFFFAOYSA-N
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