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1260641-86-8 molecular structure
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6-fluoro-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid

ChemBase ID: 293386
Molecular Formular: C10H10FNO2
Molecular Mass: 195.1903032
Monoisotopic Mass: 195.06955679
SMILES and InChIs

SMILES:
O=C(C1NCCc2c1ccc(F)c2)O
Canonical SMILES:
OC(=O)C1NCCc2c1ccc(c2)F
InChI:
InChI=1S/C10H10FNO2/c11-7-1-2-8-6(5-7)3-4-12-9(8)10(13)14/h1-2,5,9,12H,3-4H2,(H,13,14)
InChIKey:
OXOUVNLVPPEGSB-UHFFFAOYSA-N

Cite this record

CBID:293386 http://www.chembase.cn/molecule-293386.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-fluoro-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
IUPAC Traditional name
6-fluoro-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
Synonyms
6-Fluoro-1,2,3,4-tetrahydro-isoquinoline-1-carboxylic acid
6-Fluoro-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
CAS Number
1260641-86-8
MDL Number
MFCD04114844
PubChem SID
180678917
PubChem CID
53408412

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 53408412 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.2839042  H Acceptors
H Donor LogD (pH = 5.5) -1.0670623 
LogD (pH = 7.4) -1.0730882  Log P -1.0670565 
Molar Refractivity 48.6619 cm3 Polarizability 18.640635 Å3
Polar Surface Area 49.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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