AN3199

CAT: 0926-MXB18710-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0926-MXB18710-02Size:25 mg

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

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CAS Number

1187187-10-5

MDL Number

MFCD29924720

Smiles

B1 (C2=C (CO1) C=C (C=C2) OC3=NC=C (C=C3) C (=O) OCCCC) O

Molecular Formula

C17H18BNO5

Molecular Weight

327.14 g/mol

Controlled

Chemical Information

butyl 6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carboxylate

CAS Number	1187187-10-5
PubChem CID	46884349
IUPAC Name	butyl 6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carboxylate
Molecular Formula	C17H18BNO5
Molecular Weight	327.1
Topological Polar Surface Area	77.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Heavy Atom Count	24
Formal Charge	0
Complexity	424

SMILES

B1(C2=C(CO1)C=C(C=C2)OC3=NC=C(C=C3)C(=O)OCCCC)O

InChI

InChI=1S/C17H18BNO5/c1-2-3-8-22-17(20)12-4-7-16(19-10-12)24-14-5-6-15-13(9-14)11-23-18(15)21/h4-7,9-10,21H,2-3,8,11H2,1H3

InChIKey

BJXLLSAUQIAPDB-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1187187-10-5

CID: 46884349

Formula: C17H18BNO5

MW: 327.1

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	327.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Exact Mass	327.1278028
Monoisotopic Mass	327.1278028
Topological Polar Surface Area	77.9 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	424
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