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744982-80-7 molecular structure
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6-chloro-3,4-dihydro-2H-1-benzopyran-3-amine

ChemBase ID: 806717
Molecular Formular: C9H10ClNO
Molecular Mass: 183.6348
Monoisotopic Mass: 183.04509163
SMILES and InChIs

SMILES:
c1cc2c(cc1Cl)CC(CO2)N
Canonical SMILES:
NC1Cc2cc(Cl)ccc2OC1
InChI:
InChI=1S/C9H10ClNO/c10-7-1-2-9-6(3-7)4-8(11)5-12-9/h1-3,8H,4-5,11H2
InChIKey:
CWEGKILGPOHDEU-UHFFFAOYSA-N

Cite this record

CBID:806717 http://www.chembase.cn/molecule-806717.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloro-3,4-dihydro-2H-1-benzopyran-3-amine
IUPAC Traditional name
6-chloro-3,4-dihydro-2H-1-benzopyran-3-amine
Synonyms
2H-1-BENZOPYRAN-3-AMINE, 6-CHLORO-3,4-DIHYDRO-
CAS Number
744982-80-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O24580 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O24580 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) -1.2245772  LogD (pH = 7.4) -0.051327728 
Log P 1.722291  Molar Refractivity 48.2556 cm3
Polarizability 19.109013 Å3 Polar Surface Area 35.25 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

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