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887922-89-6 | 4-Pyridinecarboxylicacid, 2-(1-pyrrolidinyl)-, hydrate (2:3)
CAS No: 887922-89-6 Catalog No: AG004CY8 MDL No:MFCD08690285
Product Description
Catalog Number:
AG004CY8
Chemical Name:
4-Pyridinecarboxylicacid, 2-(1-pyrrolidinyl)-, hydrate (2:3)
CAS Number:
887922-89-6
Molecular Formula:
C20H30N4O7
Molecular Weight:
438.4748
MDL Number:
MFCD08690285
IUPAC Name:
2-pyrrolidin-1-ylpyridine-4-carboxylic acid;hydrate
InChI:
InChI=1S/C10H12N2O2.H2O/c13-10(14)8-3-4-11-9(7-8)12-5-1-2-6-12;/h3-4,7H,1-2,5-6H2,(H,13,14);1H2
InChI Key:
ZGQFHHVFLINKBX-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccnc(c1)N1CCCC1.OC(=O)c1ccnc(c1)N1CCCC1.O.O.O
Properties
Complexity:
214
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
210.1g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
210.233g/mol
Monoisotopic Mass:
210.1g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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