7-Azaindole-3-carbonitrile - CAS 4414-89-5

Catalog:	BB025536
Product Name:	7-Azaindole-3-carbonitrile
CAS:	4414-89-5
Synonyms:	1H-pyrrolo[2,3-b]pyridine-3-carbonitrile

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Computed Properties

IUPAC Name:	1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
Description:	7-Azaindole-3-carbonitrile (CAS# 4414-89-5) is a useful research chemical.
Molecular Weight:	143.15
Molecular Formula:	C8H5N3
Canonical SMILES:	C1=CC2=C(NC=C2C#N)N=C1
InChI:	InChI=1S/C8H5N3/c9-4-6-5-11-8-7(6)2-1-3-10-8/h1-3,5H,(H,10,11)
InChI Key:	MUCWDACENIACBH-UHFFFAOYSA-N
Boiling Point:	373.2 °C at 760 mmHg
Purity:	97.0 %
Density:	1.33 g/cm³
MDL:	MFCD07778359
LogP:	1.43458

Publication Number	Title	Priority Date
WO-2020106303-A1	Aryl-aniline and heteroaryl-aniline compounds for treatment of skin cancers	20181120
WO-2020106304-A1	Topical formulations	20181120
WO-2020106307-A1	Aryl-aniline and heteroaryl-aniline compounds for treatment of birthmarks	20181120
EP-3883553-A1	Aryl-aniline and heteroaryl-aniline compounds for treatment of skin cancers	20181120
EP-3883554-A1	Aryl-aniline and heteroaryl-aniline compounds for treatment of birthmarks	20181120

PMID	Publication Date	Title	Journal
20590157	20100729	Excited state charge transfer coupled double proton transfer reaction of 7-azaindole derivatives in methanol: a theoretical study	The journal of physical chemistry. A
18821540	20081024	Cyano analogues of 7-azaindole: probing excited-state charge-coupled proton transfer reactions in protic solvents	Chemphyschem : a European journal of chemical physics and physical chemistry
11472134	20010418	Water-catalyzed excited-state double proton transfer in 3-cyano-7-azaindole: the resolution of the proton-transfer mechanism for 7-azaindoles in pure water	Journal of the American Chemical Society

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GHS Hazard Statement:	H302 (100%): 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, P310, P312, P321, P322, P330, P332+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	193
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	143.048347172
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	143.048347172
Rotatable Bond Count:	0
Topological Polar Surface Area:	52.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1