Demethyl-Coclaurine

CAT: 1299-RM-C032103-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-C032103-01Size:10 mg

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CAS Number

5843-65-2

Synonyms

1- (4-hydroxybenzyl) -1,2,3,4-tetrahydroisoquinoline-6,7-diol

Molecular Formula

C16H17NO3

Molecular Weight

271.32

Target Alternative Name

Coclaurine

Product Name Synonym

1- (4-hydroxybenzyl) -1,2,3,4-tetrahydroisoquinoline-6,7-diol

Chemical Information

Higenamine

(RS)-norcoclaurine is a norcoclaurine. It is a conjugate base of a (RS)-norcoclaurinium.

CAS Number	5843-65-2
PubChem CID	114840
IUPAC Name	1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
Molecular Formula	C16H17NO3
Molecular Weight	271.31
XLogP	2.2
Topological Polar Surface Area	72.7
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Heavy Atom Count	20
Formal Charge	0
Complexity	317

SMILES

C1CNC(C2=CC(=C(C=C21)O)O)CC3=CC=C(C=C3)O

InChI

InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2

InChIKey

WZRCQWQRFZITDX-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 5843-65-2

CID: 114840

Formula: C16H17NO3

MW: 271.31

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	271.31
XLogP3	2.2
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	271.12084340
Monoisotopic Mass	271.12084340
Topological Polar Surface Area	72.7 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	317
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

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