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1035093-81-2 molecular structure
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(4S)-3,4-dihydro-2H-1-benzopyran-4-amine hydrochloride

ChemBase ID: 799200
Molecular Formular: C9H12ClNO
Molecular Mass: 185.65068
Monoisotopic Mass: 185.06074169
SMILES and InChIs

SMILES:
Cl.c1ccc2OCC[C@@H](c2c1)N
Canonical SMILES:
N[C@H]1CCOc2c1cccc2.Cl
InChI:
InChI=1S/C9H11NO.ClH/c10-8-5-6-11-9-4-2-1-3-7(8)9;/h1-4,8H,5-6,10H2;1H/t8-;/m0./s1
InChIKey:
BVMKYKMJUZEGBU-QRPNPIFTSA-N

Cite this record

CBID:799200 http://www.chembase.cn/molecule-799200.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4S)-3,4-dihydro-2H-1-benzopyran-4-amine hydrochloride
IUPAC Traditional name
(4S)-3,4-dihydro-2H-1-benzopyran-4-amine hydrochloride
Synonyms
(S)-3,4-dihydro-2H-chromen-4-amine hydrochloride
CAS Number
1035093-81-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O13474 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O13474 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) -2.0529904  LogD (pH = 7.4) -0.86216843 
Log P 0.88954484  Molar Refractivity 43.5612 cm3
Polarizability 17.329132 Å3 Polar Surface Area 35.25 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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