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834884-94-5 | (4-Bromophenyl)(4-Boc-1,4-diazepan-1-yl)acetic acid
CAS No: 834884-94-5 Catalog No: AG003BUW MDL No:
Product Description
Catalog Number:
AG003BUW
Chemical Name:
(4-Bromophenyl)(4-Boc-1,4-diazepan-1-yl)acetic acid
CAS Number:
834884-94-5
Molecular Formula:
C18H25BrN2O4
Molecular Weight:
413.3061
IUPAC Name:
2-(4-bromophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]acetic acid
InChI:
InChI=1S/C18H25BrN2O4/c1-18(2,3)25-17(24)21-10-4-9-20(11-12-21)15(16(22)23)13-5-7-14(19)8-6-13/h5-8,15H,4,9-12H2,1-3H3,(H,22,23)
InChI Key:
MULAGSYVTBFWGO-UHFFFAOYSA-N
SMILES:
Brc1ccc(cc1)C(N1CCCN(CC1)C(=O)OC(C)(C)C)C(=O)O
Properties
Complexity:
472
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
412.1g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
413.312g/mol
Monoisotopic Mass:
412.1g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
70.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1
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