4-(Aminomethyl)imidazole Dihydrochloride - CAS 72631-80-2

Catalog:	BB034664
Product Name:	4-(Aminomethyl)imidazole Dihydrochloride
CAS:	72631-80-2
Synonyms:	1H-imidazol-5-ylmethanamine;dihydrochloride; 1H-imidazol-5-ylmethanamine;dihydrochloride

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Computed Properties

IUPAC Name:	1H-imidazol-5-ylmethanamine;dihydrochloride
Description:	4-(Aminomethyl)imidazole Dihydrochloride (CAS# 72631-80-2) is a useful research chemical.
Molecular Weight:	170.04
Molecular Formula:	C4H9Cl2N3
Canonical SMILES:	C1=C(NC=N1)CN.Cl.Cl
InChI:	InChI=1S/C4H7N3.2ClH/c5-1-4-2-6-3-7-4;;/h2-3H,1,5H2,(H,6,7);2*1H
InChI Key:	SHZKSYVHYHSHGU-UHFFFAOYSA-N
Appearance:	Solid
MDL:	MFCD09056757
LogP:	2.17270

Publication Number	Title	Priority Date
WO-2019185631-A1	4â€"(1hâ€" imidazolâ€" 5â€" yl) -1h-pyrrolo [2, 3-b] pyridines for use in the treatment of leukaemias, lymphomas and solid tumors	20180329
CA-3085967-A1	4-(1h-imidazol-5-yl)-1h-pyrrolo[2,3-b]pyridines for use in the treatment of leukaemias, lymphomas and solid tumors	20180329
KR-20200116137-A	4-(1H-imidazol-5-yl)-1H-pyrrolo[2,3-b]pyridine for use in the treatment of leukemia, lymphoma and solid tumors	20180329
EP-3774795-A1	4-(1h- imidazol- 5- yl) -1h-pyrrolo [2, 3-b] pyridines for use in the treatment of leukaemias, lymphomas and solid tumors	20180329
US-2021040086-A1	4-(1h- imidazol- 5- yl) -1h-pyrrolo [2, 3-b] pyridines for use in the treatment of leukaemias, lymphomas and solid tumors	20180329

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	54.9
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	3
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	169.0173527
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	4
Isotope Atom Count:	0
Monoisotopic Mass:	169.0173527
Rotatable Bond Count:	1
Topological Polar Surface Area:	54.7 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0