IDO-IN-18

CAT: 0607-BA7835-50Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0607-BA7835-50Size:50 mg

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

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CAS Number

314027-92-4

Form

A solid

Molecular Formula

C10H8N2O2S

Molecular Weight

220.25

Shipping Conditions

Blue ice

Storage Conditions

-20°C.

Chemical Information

Acetic acid, 2-(1-phthalazinylthio)-

CAS Number	314027-92-4
PubChem CID	3776754
IUPAC Name	2-phthalazin-1-ylsulfanylacetic acid
Molecular Formula	C10H8N2O2S
Molecular Weight	220.25
XLogP	1.6
Topological Polar Surface Area	88.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Heavy Atom Count	15
Formal Charge	0
Complexity	237

SMILES

C1=CC=C2C(=C1)C=NN=C2SCC(=O)O

InChI

InChI=1S/C10H8N2O2S/c13-9(14)6-15-10-8-4-2-1-3-7(8)5-11-12-10/h1-5H,6H2,(H,13,14)

InChIKey

PALYUVYEAVDKLW-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 314027-92-4

CID: 3776754

Formula: C10H8N2O2S

MW: 220.25

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	220.25
XLogP3	1.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	220.03064868
Monoisotopic Mass	220.03064868
Topological Polar Surface Area	88.4 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	237
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