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69955-03-9 molecular structure
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(2S)-2-amino-2-(difluoromethyl)-3-(3,4-dihydroxyphenyl)propanoic acid

ChemBase ID: 125712
Molecular Formular: C10H11F2NO4
Molecular Mass: 247.1954464
Monoisotopic Mass: 247.06561428
SMILES and InChIs

SMILES:
c1cc(c(cc1C[C@@](C(F)F)(C(=O)O)N)O)O
Canonical SMILES:
FC([C@@](C(=O)O)(Cc1ccc(c(c1)O)O)N)F
InChI:
InChI=1S/C10H11F2NO4/c11-8(12)10(13,9(16)17)4-5-1-2-6(14)7(15)3-5/h1-3,8,14-15H,4,13H2,(H,16,17)/t10-/m1/s1
InChIKey:
XZVHHLNLLVICFA-SNVBAGLBSA-N

Cite this record

CBID:125712 http://www.chembase.cn/molecule-125712.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-2-(difluoromethyl)-3-(3,4-dihydroxyphenyl)propanoic acid
IUPAC Traditional name
α-difluoromethyl-dopa
Synonyms
Alpha-Difluoromethyl-DOPA
CAS Number
69955-03-9
PubChem SID
162220062
PubChem CID
129677
Chemspider ID
114812
MeSH Name
alpha-difluoromethyl-DOPA
Wikipedia Title
Alpha-Difluoromethyl-DOPA

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.7376003  H Acceptors
H Donor LogD (pH = 5.5) -1.2371587 
LogD (pH = 7.4) -1.5960969  Log P -1.2316988 
Molar Refractivity 53.6032 cm3 Polarizability 20.658716 Å3
Polar Surface Area 103.78 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Boiling Point
479°C expand Show data source
Density
1.528 g/mL expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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