3-methyl-3-oxetanamine - CAS 874473-14-0

Catalog:	BB038459
Product Name:	3-methyl-3-oxetanamine
CAS:	874473-14-0
Synonyms:	3-methyloxetan-3-amine

Technical Data

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Computed Properties

IUPAC Name:	3-methyloxetan-3-amine
Description:	3-methyl-3-oxetanamine (CAS# 874473-14-0) is a useful reagent in study of allosteric agonism structure-activity relationships in an acetylene series of metabotropic glutamate receptor 5 Positive Allosteric Modulator (PAMs).
Molecular Weight:	87.12
Molecular Formula:	C4H9NO
Canonical SMILES:	CC1(COC1)N
InChI:	InChI=1S/C4H9NO/c1-4(5)2-6-3-4/h2-3,5H2,1H3
InChI Key:	NQVWMPOQWBDSAI-UHFFFAOYSA-N
Boiling Point:	101.789 °C at 760 mmHg
Purity:	97 %
Density:	0.99 g/cm³
LogP:	0.43430

Publication Number	Title	Priority Date
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Related Functional Groups

Oxetane/Thietane

[1193389-20-6]
oxalic acid; oxetan-3-amine
[1433363-32-6]
2-Oxa-5-azaspiro[3.4]octane oxalate salt
[569678-81-5]
3-[2-(Benzyloxy)ethyl]oxetane
[241820-91-7]
2-Oxa-7-azaspiro[3.5]nonane
[1782577-96-1]
3-(2-Iodoethyl)oxetane
[1802048-91-4]
3-(Boc-amino)-3-(bromomethyl)oxetane

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GHS Hazard Statement:	H302 (95.12%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P310, P312, P321, P330, P332+P313, P362, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	58.6
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	87.068413911
Formal Charge:	0
Heavy Atom Count:	6
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	87.068413911
Rotatable Bond Count:	0
Topological Polar Surface Area:	35.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.8