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41034-52-0 molecular structure
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1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid

ChemBase ID: 800253
Molecular Formular: C10H11NO2
Molecular Mass: 177.19984
Monoisotopic Mass: 177.0789786
SMILES and InChIs

SMILES:
c1cc2c(cc1)CCNC2C(=O)O
Canonical SMILES:
OC(=O)C1NCCc2c1cccc2
InChI:
InChI=1S/C10H11NO2/c12-10(13)9-8-4-2-1-3-7(8)5-6-11-9/h1-4,9,11H,5-6H2,(H,12,13)
InChIKey:
OXFGRWIKQDSSLY-UHFFFAOYSA-N

Cite this record

CBID:800253 http://www.chembase.cn/molecule-800253.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
IUPAC Traditional name
1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
Synonyms
1,2,3,4-Tetrahydro-isoquinoline-1-carboxylic acid
CAS Number
41034-52-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O15645 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O15645 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.790513  H Acceptors
H Donor LogD (pH = 5.5) -1.2093581 
LogD (pH = 7.4) -1.213132  Log P -1.2094164 
Molar Refractivity 48.4455 cm3 Polarizability 18.919699 Å3
Polar Surface Area 49.33 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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