Deterenol acetate

CAT: 0926-UQC44983-01Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0926-UQC44983-01Size:25 mg

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CAS Number

1644449-83-1

Smiles

CC (C) NCC (C1=CC=C (C=C1) O) O.CC (=O) O

Molecular Formula

C13H21NO4

Molecular Weight

255.31 g/mol

Controlled

Chemical Information

Deterenol acetate

CAS Number	1644449-83-1
PubChem CID	126961381
IUPAC Name	acetic acid;4-[1-hydroxy-2-(propan-2-ylamino)ethyl]phenol
Molecular Formula	C13H21NO4
Molecular Weight	255.31
Topological Polar Surface Area	89.8
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Heavy Atom Count	18
Formal Charge	0
Complexity	184

SMILES

CC(C)NCC(C1=CC=C(C=C1)O)O.CC(=O)O

InChI

InChI=1S/C11H17NO2.C2H4O2/c1-8(2)12-7-11(14)9-3-5-10(13)6-4-9;1-2(3)4/h3-6,8,11-14H,7H2,1-2H3;1H3,(H,3,4)

InChIKey

RQAISLPMVAAADT-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1644449-83-1

CID: 126961381

Formula: C13H21NO4

MW: 255.31

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	255.31
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	255.14705815
Monoisotopic Mass	255.14705815
Topological Polar Surface Area	89.8 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	184
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	2
Compound Is Canonicalized	Yes

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