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100866-28-2 molecular structure
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N-methyl-9H-xanthen-9-amine

ChemBase ID: 811844
Molecular Formular: C14H13NO
Molecular Mass: 211.25912
Monoisotopic Mass: 211.09971404
SMILES and InChIs

SMILES:
N(C)C1c2c(Oc3ccccc13)cccc2
Canonical SMILES:
CNC1c2ccccc2Oc2c1cccc2
InChI:
InChI=1S/C14H13NO/c1-15-14-10-6-2-4-8-12(10)16-13-9-5-3-7-11(13)14/h2-9,14-15H,1H3
InChIKey:
QSNPASFCZRWXNQ-UHFFFAOYSA-N

Cite this record

CBID:811844 http://www.chembase.cn/molecule-811844.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-methyl-9H-xanthen-9-amine
IUPAC Traditional name
N-methyl-9H-xanthen-9-amine
Synonyms
XANTHENE-9-METHYLAMINE
CAS Number
100866-28-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O31287 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O31287 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.20463097  LogD (pH = 7.4) 1.9271064 
Log P 2.8428762  Molar Refractivity 63.7716 cm3
Polarizability 25.165462 Å3 Polar Surface Area 21.26 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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