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1228542-35-5 molecular structure
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(4S)-8-chloro-3,4-dihydro-2H-1-benzopyran-4-amine

ChemBase ID: 808710
Molecular Formular: C9H10ClNO
Molecular Mass: 183.6348
Monoisotopic Mass: 183.04509163
SMILES and InChIs

SMILES:
c1c(c2c(cc1)[C@H](CCO2)N)Cl
Canonical SMILES:
N[C@H]1CCOc2c1cccc2Cl
InChI:
InChI=1S/C9H10ClNO/c10-7-3-1-2-6-8(11)4-5-12-9(6)7/h1-3,8H,4-5,11H2/t8-/m0/s1
InChIKey:
YCWHOLRRUIEVQK-QMMMGPOBSA-N

Cite this record

CBID:808710 http://www.chembase.cn/molecule-808710.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4S)-8-chloro-3,4-dihydro-2H-1-benzopyran-4-amine
IUPAC Traditional name
(4S)-8-chloro-3,4-dihydro-2H-1-benzopyran-4-amine
Synonyms
(4S)-8-CHLORO-3,4-DIHYDRO-2H-1-BENZOPYRAN-4-AMINE
CAS Number
1228542-35-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O26901 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O26901 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) -1.4289342  LogD (pH = 7.4) -0.16734369 
Log P 1.4935895  Molar Refractivity 48.366 cm3
Polarizability 19.20791 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

INTERNET

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