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439213-22-6 molecular structure
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methyl (2R)-2-amino-2-(4-fluorophenyl)acetate hydrochloride

ChemBase ID: 287340
Molecular Formular: C9H11ClFNO2
Molecular Mass: 219.6405432
Monoisotopic Mass: 219.0462345
SMILES and InChIs

SMILES:
O=C(OC)[C@H](N)c1ccc(F)cc1.Cl
Canonical SMILES:
COC(=O)[C@@H](c1ccc(cc1)F)N.Cl
InChI:
InChI=1S/C9H10FNO2.ClH/c1-13-9(12)8(11)6-2-4-7(10)5-3-6;/h2-5,8H,11H2,1H3;1H/t8-;/m1./s1
InChIKey:
JLGSKYIBZLQSFR-DDWIOCJRSA-N

Cite this record

CBID:287340 http://www.chembase.cn/molecule-287340.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2R)-2-amino-2-(4-fluorophenyl)acetate hydrochloride
IUPAC Traditional name
methyl (2R)-2-amino-2-(4-fluorophenyl)acetate hydrochloride
Synonyms
(R)-Methyl 2-amino-2-(4-fluorophenyl)acetate hydrochloride
CAS Number
439213-22-6
PubChem SID
180672871
PubChem CID
44890845

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD139409 Please log in.
Data Source Data ID
PubChem 44890845 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.08518283  LogD (pH = 7.4) 1.0083735 
Log P 1.0775498  Molar Refractivity 45.3468 cm3
Polarizability 17.839003 Å3 Polar Surface Area 52.32 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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