Metaraminol Impurity 71

CAT: 1299-RM-M201871-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-M201871-01Size:10 mg

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CAS Number

130826-91-4

Synonyms

Benzyl ((1R,2S) -1-hydroxy-1- (3-hydroxyphenyl) propan-2-yl) carbamate

Molecular Formula

C17H19NO4

Molecular Weight

301.34

Target Alternative Name

Metaraminol

Product Name Synonym

Benzyl ((1R,2S) -1-hydroxy-1- (3-hydroxyphenyl) propan-2-yl) carbamate

Chemical Information

Benzyl N-[(1R,2S)-1-hydroxy-1-(3-hydroxyphenyl)propan-2-yl]carbamate

CAS Number	130826-91-4
PubChem CID	10780635
IUPAC Name	benzyl N-[(1R,2S)-1-hydroxy-1-(3-hydroxyphenyl)propan-2-yl]carbamate
Molecular Formula	C17H19NO4
Molecular Weight	301.34
XLogP	2.4
Topological Polar Surface Area	78.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Heavy Atom Count	22
Formal Charge	0
Complexity	344

SMILES

C[C@@H]([C@@H](C1=CC(=CC=C1)O)O)NC(=O)OCC2=CC=CC=C2

InChI

InChI=1S/C17H19NO4/c1-12(16(20)14-8-5-9-15(19)10-14)18-17(21)22-11-13-6-3-2-4-7-13/h2-10,12,16,19-20H,11H2,1H3,(H,18,21)/t12-,16-/m0/s1

InChIKey

CRKAMWYOFKCIQK-LRDDRELGSA-N

Chemical Structure

2D Structure

CAS: 130826-91-4

CID: 10780635

Formula: C17H19NO4

MW: 301.34

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	301.34
XLogP3	2.4
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	301.13140809
Monoisotopic Mass	301.13140809
Topological Polar Surface Area	78.8 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	344
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes