1-Boc-3-methylpiperidine-4-carbaldehyde - CAS 512822-18-3

Catalog:	BB027390
Product Name:	1-Boc-3-methylpiperidine-4-carbaldehyde
CAS:	512822-18-3
Synonyms:	4-formyl-3-methyl-1-piperidinecarboxylic acid tert-butyl ester; tert-butyl 4-formyl-3-methylpiperidine-1-carboxylate

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Computed Properties

IUPAC Name:	tert-butyl 4-formyl-3-methylpiperidine-1-carboxylate
Description:	1-Boc-3-methylpiperidine-4-carbaldehyde (CAS# 512822-18-3) is a useful research chemical.
Molecular Weight:	227.30
Molecular Formula:	C12H21NO3
Canonical SMILES:	CC1CN(CCC1C=O)C(=O)OC(C)(C)C
InChI:	InChI=1S/C12H21NO3/c1-9-7-13(6-5-10(9)8-14)11(15)16-12(2,3)4/h8-10H,5-7H2,1-4H3
InChI Key:	PLVBIBPBUCVLHC-UHFFFAOYSA-N
LogP:	2.01630

Publication Number	Title	Priority Date
WO-2021023105-A1	Imidazo[2,1-f][1,2,4]triazin-4-amine derivative used as tlr8 agonist	20190802
WO-2018034918-A1	Compounds useful for altering the levels of bile acids for the treatment of diabetes and cardiometabolic disease	20160815

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P273, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P391, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	270
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	227.15214353
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	227.15214353
Rotatable Bond Count:	3
Topological Polar Surface Area:	46.6 Å²
Undefined Atom Stereocenter Count:	2
Undefined Bond Stereocenter Count:	0
XLogP3:	1.5