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1-Amino-4-chloro-2-butyne hydrochloride

1-Amino-4-chloro-2-butyne hydrochloride - CAS 77369-59-6

Catalog:	BB035910
Product Name:	1-Amino-4-chloro-2-butyne hydrochloride
CAS:	77369-59-6
Synonyms:	4-chlorobut-2-yn-1-amine;hydrochloride

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	4-chlorobut-2-yn-1-amine;hydrochloride
Description:	1-Amino-4-chloro-2-butyne hydrochloride (CAS# 77369-59-6) is a useful research chemical.
Molecular Weight:	140.01
Molecular Formula:	C4H7Cl2N
Canonical SMILES:	C(C#CCCl)N.Cl
InChI:	InChI=1S/C4H6ClN.ClH/c5-3-1-2-4-6;/h3-4,6H2;1H
InChI Key:	HZVTZSFWPLLBRF-UHFFFAOYSA-N
Melting Point:	128-139 °C
Purity:	98 %
Storage:	2-8 °C
MDL:	MFCD00236918
LogP:	1.68960

Publication Number	Title	Priority Date
US-2020095245-A1	Novel methods for preparation of substituted pyridines and related novel compounds	20180924
US-11117893-B2	Methods for preparation of substituted pyridines and related novel compounds	20180924
AU-2015268961-A1	MTH1 inhibitors for treatment of cancer	20140604
AU-2015268961-B2	MTH1 inhibitors for treatment of cancer	20140604
AU-2015268961-B9	MTH1 inhibitors for treatment of cancer	20140604

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P273, P301+P312, P330, P391, and P501
Signal Word:	Warning

Complexity:	76
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	2
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	138.9955546
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	138.9955546
Rotatable Bond Count:	0
Topological Polar Surface Area:	26 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0