tert-Butyl-N-methylcarbamate - CAS 16066-84-5

Name: tert-Butyl-N-methylcarbamate
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB011658
Product Name:	tert-Butyl-N-methylcarbamate
CAS:	16066-84-5
Synonyms:	tert-butyl N-methylcarbamate

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	tert-butyl N-methylcarbamate
Description:	tert-Butyl-N-methylcarbamate (CAS# 16066-84-5) is an substituent in the synthetic preparation of PF-06463922, a macrocyclic inhibitor of Anaplastic Lymphoma Kinase (ALK) and c-ros Oncogene 1 (ROS1).
Molecular Weight:	131.17
Molecular Formula:	C6H13NO2
Canonical SMILES:	CC(C)(C)OC(=O)NC
InChI:	InChI=1S/C6H13NO2/c1-6(2,3)9-5(8)7-4/h1-4H3,(H,7,8)
InChI Key:	JHLVEBNWCCKSGY-UHFFFAOYSA-N
Boiling Point:	176.6 °C at 760 mmHg
Purity:	96 %
Density:	0.937 g/cm³
MDL:	MFCD08899404
LogP:	1.53180

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Related Functional Groups

Carbonyl Compounds

[51493-02-8]C5H10ClNO
N-Methyl-N-propylcarbamoyl Chloride
[956439-56-8]C6H5N3O6
1-(Carboxymethyl)-3-nitro-1H-pyrazole-5-carboxylic acid
[70912-52-6]C10H13NO4
1,3-Dioxane-4,6-dione,2,2-dimethyl-5-(2-pyrrolidinylidene)-
[91552-11-3]C10H9ClO2
2-(3-Chlorophenyl)cyclopropanecarboxylic Acid
[865774-78-3]C16H21F2NO2
2-(6,8-difluoro-1,2,3,4-tetrahydro-naphthalen-2-ylamino)-pentanoic acid methyl ester
[927676-51-5]C10H6BrNO3
2-(6-Bromo-3-indolyl)-2-oxoacetic Acid

Nitrogen Compounds

[1383427-98-2]C7H13ClN2O2
(S)-Hexahydropyrazino[2,1-c][1,4]oxazin-4(3H)-one hydrochloride
[333311-69-6]C12H12BrN3O2
1-(4-Bromobenzyl)-3,5-dimethyl-4-nitro-1H-pyrazole
[1281984-38-0]C8H10N4O4
1-Cyclopentyl-3,5-dinitro-1H-pyrazole
[78056-67-4]C14H18N2
2-(1-Benzyl-4-piperidyl)acetonitrile
[865774-78-3]C16H21F2NO2
2-(6,8-difluoro-1,2,3,4-tetrahydro-naphthalen-2-ylamino)-pentanoic acid methyl ester
[13021-14-2]C10H15N
2,4,6-Trimethyl-N-methylaniline

GHS Hazard Statement:	H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
CN-113336703-A	Synthesis of 1,3,4, 5-tetrasubstituted 1H-pyrazole derivatives	20210517
CN-113372343-A	Pyrrolopyrimidine compound intermediate and preparation method thereof	20201204
CN-111848546-A	2- (aminomethyl) thiazole-5-nitrile and synthesis method thereof	20200803
CN-111925379-A	Nitrogen-containing heteroaryl substituted pyrimidinediones and uses thereof	20200731
WO-2021186324-A1	Biaryl derivatives as yap/taz-tead protein-protein interaction inhibitors	20200316

Complexity:	104
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	131.094628657
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	131.094628657
Rotatable Bond Count:	2
Topological Polar Surface Area:	38.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.9