α-(Fluoromethyl)-1-trityl-DL-histidine Methyl Ester - CAS 81839-25-0

Catalog:	BB065032
Product Name:	α-(Fluoromethyl)-1-trityl-DL-histidine Methyl Ester
CAS:	81839-25-0
Synonyms:	α-(Fuoromethyl)-1-(triphenylmethyl)-histidine Methyl Ester

Technical Data

IUPAC Name:	methyl 2-amino-2-(fluoromethyl)-3-(1-tritylimidazol-4-yl)propanoate
Description:	Intermediate in the preparation of (R,S)-α-Fluoromethylhistidine derivatives as antiulcer agents.
Molecular Weight:	443.51
Molecular Formula:	C27H26FN3O2
Canonical SMILES:	COC(=O)C(CC1=CN(C=N1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)(CF)N
InChI:	InChI=1S/C27H26FN3O2/c1-33-25(32)26(29,19-28)17-24-18-31(20-30-24)27(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,18,20H,17,19,29H2,1H3
InChI Key:	ZMJIVKGFZBLKEG-UHFFFAOYSA-N
Solubility:	Chloroform, Dichloromethane, Ether, Ethyl Acetate
Appearance:	Orange Solid

Complexity:	583
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	443.20090524
Formal Charge:	0
Heavy Atom Count:	33
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	443.20090524
Rotatable Bond Count:	9
Topological Polar Surface Area:	70.1Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	4.3