[[3-Hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]carbamic Acid 1,1-Dimethylethyl Ester - CAS 210034-86-9

Catalog:	BB061069
Product Name:	[[3-Hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]carbamic Acid 1,1-Dimethylethyl Ester
CAS:	210034-86-9
Synonyms:	tert-Butyl ((3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl)methyl)carbamate; tert-butyl N-[[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl]carbamate; tert-butyl N-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}carbamate; Carbamic acid, [[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-, 1,1-dimethylethyl ester

Technical Data

IUPAC Name:	tert-butyl N-[[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl]carbamate
Description:	[[3-Hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]carbamic Acid 1,1-Dimethylethyl Ester is an intermediate in the synthesis of Pyridoxamine-5'-phosphate (P991870), a chromophore that plays a crucial role in the biosynthesis of deoxysugars (e.g. 2-Deoxy-2-chloro-D-glucose [D232570]).
Molecular Weight:	268.31
Molecular Formula:	C13H20N2O4
Canonical SMILES:	CC1=NC=C(C(=C1O)CNC(=O)OC(C)(C)C)CO
InChI:	InChI=1S/C13H20N2O4/c1-8-11(17)10(9(7-16)5-14-8)6-15-12(18)19-13(2,3)4/h5,16-17H,6-7H2,1-4H3,(H,15,18)
InChI Key:	ZTHWMXLIBPGNRK-UHFFFAOYSA-N
Solubility:	Deuterated Chloroform, DCM
Appearance:	White Powder
References:	Cane, D., et al. J. Am. Chem. Soc., 121, 7722 (1999); Churchich, J. Biochemistry, 4, 1405 (1965); Van den Berg, H. & Bogaards, J. J. Nutr., 117, 1866 (1987).

Complexity:	304
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	268.14230712
Formal Charge:	0
Heavy Atom Count:	19
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	3
Isotope Atom Count:	0
Monoisotopic Mass:	268.14230712
Rotatable Bond Count:	5
Topological Polar Surface Area:	91.7Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.6