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91523-50-1 molecular structure
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6-hydroxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid

ChemBase ID: 801033
Molecular Formular: C10H11NO3
Molecular Mass: 193.19924
Monoisotopic Mass: 193.07389322
SMILES and InChIs

SMILES:
c1cc2c(cc1O)CCNC2C(=O)O
Canonical SMILES:
OC(=O)C1NCCc2c1ccc(c2)O
InChI:
InChI=1S/C10H11NO3/c12-7-1-2-8-6(5-7)3-4-11-9(8)10(13)14/h1-2,5,9,11-12H,3-4H2,(H,13,14)
InChIKey:
WQTOOVAQGWLHKC-UHFFFAOYSA-N

Cite this record

CBID:801033 http://www.chembase.cn/molecule-801033.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-hydroxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
IUPAC Traditional name
6-hydroxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
Synonyms
6-Hydroxy-1,2,3,4-tetrahydro-isoquinoline-1-carboxylic acid
CAS Number
91523-50-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O17264 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O17264 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.3797272  H Acceptors
H Donor LogD (pH = 5.5) -1.513382 
LogD (pH = 7.4) -1.5219296  Log P -1.5133659 
Molar Refractivity 50.4264 cm3 Polarizability 19.548985 Å3
Polar Surface Area 69.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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