Home > Compound List > Compound details
885271-38-5 molecular structure
click picture or here to close

6-chloro-N-methyl-3,4-dihydro-2H-1-benzopyran-3-amine

ChemBase ID: 812971
Molecular Formular: C10H12ClNO
Molecular Mass: 197.66138
Monoisotopic Mass: 197.06074169
SMILES and InChIs

SMILES:
N(C)C1COc2ccc(cc2C1)Cl
Canonical SMILES:
CNC1Cc2cc(Cl)ccc2OC1
InChI:
InChI=1S/C10H12ClNO/c1-12-9-5-7-4-8(11)2-3-10(7)13-6-9/h2-4,9,12H,5-6H2,1H3
InChIKey:
VJVYUSDYLARVIH-UHFFFAOYSA-N

Cite this record

CBID:812971 http://www.chembase.cn/molecule-812971.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloro-N-methyl-3,4-dihydro-2H-1-benzopyran-3-amine
IUPAC Traditional name
6-chloro-N-methyl-3,4-dihydro-2H-1-benzopyran-3-amine
Synonyms
(6-CHLORO-CHROMAN-3-YL)-METHYLAMINE
CAS Number
885271-38-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O33779 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O33779 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) -0.9997138  LogD (pH = 7.4) 0.1809571 
Log P 2.1548715  Molar Refractivity 53.0302 cm3
Polarizability 20.947332 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

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle