Bucumolol

CAT: 0926-ICA40959-02Size: 2 mgDry Ice: NoHazardous: No

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CAT#:0926-ICA40959-02Size:2 mg

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CAS Number

58409-59-9

Smiles

CC1=C2C=CC (=O) OC2=C (C=C1) OCC (CNC (C) (C) C) O

Molecular Formula

C17H23NO4

Molecular Weight

305.4 g/mol

Controlled

Chemical Information

Bucumolol

Bucumolol is a member of coumarins.

CAS Number	58409-59-9
PubChem CID	169787
IUPAC Name	8-[3-(tert-butylamino)-2-hydroxypropoxy]-5-methylchromen-2-one
Molecular Formula	C17H23NO4
Molecular Weight	305.4
XLogP	2.2
Topological Polar Surface Area	67.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Heavy Atom Count	22
Formal Charge	0
Complexity	415

SMILES

CC1=C2C=CC(=O)OC2=C(C=C1)OCC(CNC(C)(C)C)O

InChI

InChI=1S/C17H23NO4/c1-11-5-7-14(16-13(11)6-8-15(20)22-16)21-10-12(19)9-18-17(2,3)4/h5-8,12,18-19H,9-10H2,1-4H3

InChIKey

CIJVBYRUFLGDHY-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 58409-59-9

CID: 169787

Formula: C17H23NO4

MW: 305.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	305.4
XLogP3	2.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	305.16270821
Monoisotopic Mass	305.16270821
Topological Polar Surface Area	67.8 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	415
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes