BSJ-04-122

CAT: 0607-BA6514-25Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0607-BA6514-25Size:25 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

2513289-74-0

Form

A solid

Molecular Formula

C15H12ClN5O

Molecular Weight

313.74

Shipping Conditions

Blue ice

Storage Conditions

-20°C.

Chemical Information

N-[2-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]prop-2-enamide

CAS Number	2513289-74-0
PubChem CID	166642484
IUPAC Name	N-[2-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]prop-2-enamide
Molecular Formula	C15H12ClN5O
Molecular Weight	313.74
XLogP	2.9
Topological Polar Surface Area	82.7
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Heavy Atom Count	22
Formal Charge	0
Complexity	421

SMILES

C=CC(=O)NC1=CC=CC=C1NC2=NC=NC3=C2C(=CN3)Cl

InChI

InChI=1S/C15H12ClN5O/c1-2-12(22)20-10-5-3-4-6-11(10)21-15-13-9(16)7-17-14(13)18-8-19-15/h2-8H,1H2,(H,20,22)(H2,17,18,19,21)

InChIKey

LWXOPXNDPRPGMJ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2513289-74-0

CID: 166642484

Formula: C15H12ClN5O

MW: 313.74

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	313.74
XLogP3	2.9
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	313.0730377
Monoisotopic Mass	313.0730377
Topological Polar Surface Area	82.7 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	421
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes