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4-Chloro-7h-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

4-Chloro-7h-pyrrolo[2,3-d]pyrimidine-5-carbonitrile - CAS 24391-41-1

Catalog:	BB069690
Product Name:	4-Chloro-7h-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CAS:	24391-41-1
Synonyms:	4-Chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile; 7H-Pyrrolo[2,3-d]pyrimidine-5-carbonitrile,4-chloro-

Technical Data

Safety and Hazards

Computed Properties

IUPAC Name:	4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Description:	4-Chloro-7h-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Molecular Weight:	178.58
Molecular Formula:	C7H3ClN4
Canonical SMILES:	C1=C(C2=C(N1)N=CN=C2Cl)C#N
InChI:	InChI=1S/C7H3ClN4/c8-6-5-4(1-9)2-10-7(5)12-3-11-6/h2-3H,(H,10,11,12)
InChI Key:	NEWCOPCSNFUQQY-UHFFFAOYSA-N

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	223
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	178.0046238
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	178.0046238
Rotatable Bond Count:	0
Topological Polar Surface Area:	65.4Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.3