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90580-64-6 molecular structure
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2-amino-3-[4-(dihydroxyboranyl)phenyl]propanoic acid

ChemBase ID: 10021
Molecular Formular: C9H12BNO4
Molecular Mass: 209.00688
Monoisotopic Mass: 209.08593827
SMILES and InChIs

SMILES:
O=C(C(N)Cc1ccc(cc1)B(O)O)O
Canonical SMILES:
OC(=O)C(Cc1ccc(cc1)B(O)O)N
InChI:
InChI=1S/C9H12BNO4/c11-8(9(12)13)5-6-1-3-7(4-2-6)10(14)15/h1-4,8,14-15H,5,11H2,(H,12,13)
InChIKey:
NFIVJOSXJDORSP-UHFFFAOYSA-N

Cite this record

CBID:10021 http://www.chembase.cn/molecule-10021.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-3-[4-(dihydroxyboranyl)phenyl]propanoic acid
IUPAC Traditional name
2-amino-3-[4-(dihydroxyboranyl)phenyl]propanoic acid
Synonyms
4-Borono-DL-phenylalanine
CAS Number
90580-64-6
MDL Number
MFCD01863704
PubChem SID
160973328
PubChem CID
53503

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 53503 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.6505953  H Acceptors
H Donor LogD (pH = 5.5) -2.0806193 
LogD (pH = 7.4) -2.1028657  Log P -2.080522 
Molar Refractivity 49.6618 cm3 Polarizability 21.12036 Å3
Polar Surface Area 103.78 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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