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151004-92-1 molecular structure
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(1S)-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid

ChemBase ID: 813417
Molecular Formular: C10H11NO2
Molecular Mass: 177.19984
Monoisotopic Mass: 177.0789786
SMILES and InChIs

SMILES:
c1cc2c(cc1)CCN[C@@H]2C(=O)O
Canonical SMILES:
OC(=O)[C@H]1NCCc2c1cccc2
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)/t9-/m0/s1
InChIKey:
OXFGRWIKQDSSLY-VIFPVBQESA-N

Cite this record

CBID:813417 http://www.chembase.cn/molecule-813417.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S)-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
IUPAC Traditional name
(1S)-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
Synonyms
(S)-1,2,3,4-TETRAHYDRO-ISOQUINOLINE-1-CARBOXYLIC ACID
CAS Number
151004-92-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O34938 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O34938 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
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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