Calmagite

CAT: 1489-C6890-04Size: 100 gDry Ice: NoHazardous: No

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CAT#:1489-C6890-04Size:100 g

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

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CAS Number

3147-14-6

Chemical Information

3-Hydroxy-4-(6-hydroxy-m-tolylazo)naphthalene-1-sulphonic acid

See also: Calmagite (annotation moved to).

CAS Number	3147-14-6
PubChem CID	2530
IUPAC Name	3-hydroxy-4-[(2-hydroxy-5-methylphenyl)diazenyl]naphthalene-1-sulfonic acid
Molecular Formula	C17H14N2O5S
Molecular Weight	358.4
XLogP	3.4
Topological Polar Surface Area	128
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	3
Heavy Atom Count	25
Formal Charge	0
Complexity	590

SMILES

CC1=CC(=C(C=C1)O)N=NC2=C(C=C(C3=CC=CC=C32)S(=O)(=O)O)O

InChI

InChI=1S/C17H14N2O5S/c1-10-6-7-14(20)13(8-10)18-19-17-12-5-3-2-4-11(12)16(9-15(17)21)25(22,23)24/h2-9,20-21H,1H3,(H,22,23,24)

InChIKey

VBRNLOQCBCPPHL-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 3147-14-6

CID: 2530

Formula: C17H14N2O5S

MW: 358.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	358.4
XLogP3	3.4
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	3
Exact Mass	358.06234272
Monoisotopic Mass	358.06234272
Topological Polar Surface Area	128 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	590
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