8-(Aminomethyl)-1,4-dioxaspiro[4.5]decane - CAS 30482-25-8

Catalog:	BB020613
Product Name:	8-(Aminomethyl)-1,4-dioxaspiro[4.5]decane
CAS:	30482-25-8
Synonyms:	1,4-dioxaspiro[4.5]decan-8-ylmethanamine; 1,4-dioxaspiro[4.5]decan-8-ylmethanamine

Technical Data

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Computed Properties

IUPAC Name:	1,4-dioxaspiro[4.5]decan-8-ylmethanamine
Description:	8-(Aminomethyl)-1,4-dioxaspiro[4.5]decane (CAS# 30482-25-8) is used to prepare brain-penetrating cathepsin S inhibitors.
Molecular Weight:	171.24
Molecular Formula:	C9H17NO2
Canonical SMILES:	C1CC2(CCC1CN)OCCO2
InChI:	InChI=1S/C9H17NO2/c10-7-8-1-3-9(4-2-8)11-5-6-12-9/h8H,1-7,10H2
InChI Key:	OEBYRQFXIBUGSR-UHFFFAOYSA-N
Boiling Point:	270.059 °C at 760 mmHg
Density:	1.088 g/cm³
LogP:	1.57870

Publication Number	Title	Priority Date
US-2019382349-A1	PHENYL SUBSTITUTED PYRAZOLES AS MODULATORS OF RORgT	20180618
US-2019382350-A1	PYRIDINYL PYRAZOLES AS MODULATORS OF RORyT	20180618
US-2019382354-A1	PHENYL AND PYRIDINYL SUBSTITUTED IMIDAZOLES AS MODULATORS OF RORyT	20180618
WO-2019243999-A1	Phenyl substituted pyrazoles as modulators of roryt	20180618
WO-2019244000-A1	Phenyl and pyridinyl substituted imidazoles as modulators of roryt	20180618

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GHS Hazard Statement:	H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement:	P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501
Signal Word:	Danger

Complexity:	145
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	171.125928785
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	171.125928785
Rotatable Bond Count:	1
Topological Polar Surface Area:	44.5
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.2