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tert-Butyl 3-(iodomethyl)pyrrolidine-1-carboxylate

tert-Butyl 3-(iodomethyl)pyrrolidine-1-carboxylate - CAS 479622-36-1

Catalog:	BB026442
Product Name:	tert-Butyl 3-(iodomethyl)pyrrolidine-1-carboxylate
CAS:	479622-36-1
Synonyms:	tert-butyl 3-(iodomethyl)pyrrolidine-1-carboxylate

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	tert-butyl 3-(iodomethyl)pyrrolidine-1-carboxylate
Description:	tert-Butyl 3-(iodomethyl)pyrrolidine-1-carboxylate (CAS# 479622-36-1) is a useful research chemical.
Molecular Weight:	311.16
Molecular Formula:	C10H18INO2
Canonical SMILES:	CC(C)(C)OC(=O)N1CCC(C1)CI
InChI:	InChI=1S/C10H18INO2/c1-10(2,3)14-9(13)12-5-4-8(6-11)7-12/h8H,4-7H2,1-3H3
InChI Key:	DNUFVBGZKFHSDQ-UHFFFAOYSA-N
Boiling Point:	319 °C at 760 mmHg
Purity:	95 %
Density:	1.504 g/cm³
Appearance:	Solid
MDL:	MFCD08059333
LogP:	2.61630

Publication Number	Title	Priority Date
EP-3617206-A1	Integrin inhibitors	20180829
US-2020071322-A1	Inhibiting (alpha-v)(beta-6) integrin	20180829
US-2020354359-A1	Inhibiting (alpha-v)(beta-6) integrin	20180829
US-2020385384-A1	Inhibiting (alpha-v)(beta-6) integrin	20180829
TW-202035400-A	Inhibiting Î±vÎ²6 integrin	20180829

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Related Functional Groups

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

Complexity:	213
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	311.03823
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	311.03823
Rotatable Bond Count:	3
Topological Polar Surface Area:	29.5 Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	2.6