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163133-43-5 | 2-Naphthaleneacetic acid, 6-methoxy-α-methyl-, 4-(nitrooxy)butyl ester, (αS)-
CAS No: 163133-43-5 Catalog No: AG001TSL MDL No:
Product Description
Catalog Number:
AG001TSL
Chemical Name:
2-Naphthaleneacetic acid, 6-methoxy-α-methyl-, 4-(nitrooxy)butyl ester, (αS)-
CAS Number:
163133-43-5
Molecular Formula:
C18H21NO6
Molecular Weight:
347.3624
IUPAC Name:
4-nitrooxybutyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
InChI:
InChI=1S/C18H21NO6/c1-13(18(20)24-9-3-4-10-25-19(21)22)14-5-6-16-12-17(23-2)8-7-15(16)11-14/h5-8,11-13H,3-4,9-10H2,1-2H3/t13-/m0/s1
InChI Key:
AKFJWRDCWYYTIG-ZDUSSCGKSA-N
SMILES:
COc1ccc2c(c1)ccc(c2)[C@@H](C(=O)OCCCCO[N+](=O)[O-])C
UNII:
V24GR4LI3I
Properties
Complexity:
438
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
347.137g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
347.367g/mol
Monoisotopic Mass:
347.137g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
90.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
Literature
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