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88058-70-2 molecular structure
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N-[(1R,2R)-1-hydroxy-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]propanamide

ChemBase ID: 178355
Molecular Formular: C14H19NO3
Molecular Mass: 249.30556
Monoisotopic Mass: 249.13649347
SMILES and InChIs

SMILES:
C1c2c([C@H]([C@@H](C1)NC(=O)CC)O)cc(cc2)OC
Canonical SMILES:
CCC(=O)N[C@@H]1CCc2c([C@H]1O)cc(cc2)OC
InChI:
InChI=1S/C14H19NO3/c1-3-13(16)15-12-7-5-9-4-6-10(18-2)8-11(9)14(12)17/h4,6,8,12,14,17H,3,5,7H2,1-2H3,(H,15,16)/t12-,14-/m1/s1
InChIKey:
AGSZGRLOKYZJMA-TZMCWYRMSA-N

Cite this record

CBID:178355 http://www.chembase.cn/molecule-178355.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(1R,2R)-1-hydroxy-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]propanamide
IUPAC Traditional name
N-[(1R,2R)-1-hydroxy-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]propanamide
Synonyms
(1R-trans)-N-(1,2,3,4-Tetrahydro-1-hydroxy-7-methoxy-2-naphthalenyl)propanamide
N-[(1R,2R)-1,2,3,4-Tetrahydro-1-hydroxy-7-methoxy-2-naphthalenyl]propanamide
CAS Number
88058-70-2
PubChem SID
164234265
PubChem CID
13293072

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T293670 external link Add to cart
PubChem 13293072 external link
Data Source Data ID Price
TRC
T293670 external link Add to cart Please log in.
Data Source Data ID
PubChem 13293072 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.765048  H Acceptors
H Donor LogD (pH = 5.5) 1.3746141 
LogD (pH = 7.4) 1.3746146  Log P 1.3746147 
Molar Refractivity 68.6086 cm3 Polarizability 26.831818 Å3
Polar Surface Area 58.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Off-White Powder expand Show data source
Melting Point
158-160°C expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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  • • Dijkstra, D., et al.: J. Med. Chem., 45, 3022 (2002)
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PATENTS

PATENTS

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INTERNET

INTERNET

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