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128502-56-7 molecular structure
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(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

ChemBase ID: 797264
Molecular Formular: C10H11NO3
Molecular Mass: 193.19924
Monoisotopic Mass: 193.07389322
SMILES and InChIs

SMILES:
c1(cc2c(cc1)C[C@H](NC2)C(=O)O)O
Canonical SMILES:
OC(=O)[C@H]1NCc2c(C1)ccc(c2)O
InChI:
InChI=1S/C10H11NO3/c12-8-2-1-6-4-9(10(13)14)11-5-7(6)3-8/h1-3,9,11-12H,4-5H2,(H,13,14)/t9-/m0/s1
InChIKey:
HIKCRLDSCSWXML-VIFPVBQESA-N

Cite this record

CBID:797264 http://www.chembase.cn/molecule-797264.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
IUPAC Traditional name
(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
Synonyms
(S)-7-Hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CAS Number
128502-56-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O6561 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.4398003  H Acceptors
H Donor LogD (pH = 5.5) -1.5128175 
LogD (pH = 7.4) -1.5310305  Log P -1.5127237 
Molar Refractivity 50.4264 cm3 Polarizability 19.623774 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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