CAS 58068-80-7 manufacturers and suppliers on PharmaCompass

PharmaCompass

Chemistry

Click the arrow to open the dropdown
read-moreClick the button for full data set
Also known as: 58068-80-7, 1-octanoylbenzotriazole, 1-(benzotriazol-1-yl)octan-1-one, N-octanoyl benzotriazole, 1-octanoyl benzotriazole, 1-octanoyl-1h-benzotriazole
Molecular Formula
C14H19N3O
Molecular Weight
245.32  g/mol
InChI Key
QIYQQEDMCSJOAC-UHFFFAOYSA-N

CAS 58068-80-7
1 2D Structure

CAS 58068-80-7

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
1-(benzotriazol-1-yl)octan-1-one
2.1.2 InChI
InChI=1S/C14H19N3O/c1-2-3-4-5-6-11-14(18)17-13-10-8-7-9-12(13)15-16-17/h7-10H,2-6,11H2,1H3
2.1.3 InChI Key
QIYQQEDMCSJOAC-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CCCCCCCC(=O)N1C2=CC=CC=C2N=N1
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 58068-80-7

2. 1-octanoylbenzotriazole

3. 1-(benzotriazol-1-yl)octan-1-one

4. N-octanoyl Benzotriazole

5. 1-octanoyl Benzotriazole

6. 1-octanoyl-1h-benzotriazole

7. Schembl534984

8. Dtxsid70389273

9. Zinc3065201

10. Mfcd00690106

11. Akos000741911

12. Ds-4234

13. 1-(1h-benzotriazol-1-yl)octan-1-one

14. Cs-0152292

15. Ft-0608180

16. F11447

17. A869532

2.3 Create Date
2005-08-09
3 Chemical and Physical Properties
Molecular Weight 245.32 g/mol
Molecular Formula C14H19N3O
XLogP34
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Exact Mass245.152812238 g/mol
Monoisotopic Mass245.152812238 g/mol
Topological Polar Surface Area47.8 Ų
Heavy Atom Count18
Formal Charge0
Complexity270
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

Upload your portfolio for free, ask us

END USE APIs

read-more
read-more
Ask Us for Pharmaceutical Supplier and Partner
Ask Us, Find A Supplier / Partner
No Commissions, No Strings Attached, Get Connected for FREE

What are you looking for?

How can we help you?

The request can't be empty

Please read our Privacy Policy carefully

You must agree to the privacy policy

The name can't be empty
The company can't be empty.
The email can't be empty Please enter a valid email.
The mobile can't be empty