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76410-58-7 molecular structure
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(2R)-2-amino-3-[4-(dihydroxyboranyl)phenyl]propanoic acid

ChemBase ID: 10022
Molecular Formular: C9H12BNO4
Molecular Mass: 209.00688
Monoisotopic Mass: 209.08593827
SMILES and InChIs

SMILES:
O=C([C@H](N)Cc1ccc(cc1)B(O)O)O
Canonical SMILES:
OC(=O)[C@@H](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)/t8-/m1/s1
InChIKey:
NFIVJOSXJDORSP-MRVPVSSYSA-N

Cite this record

CBID:10022 http://www.chembase.cn/molecule-10022.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-amino-3-[4-(dihydroxyboranyl)phenyl]propanoic acid
IUPAC Traditional name
(2R)-2-amino-3-[4-(dihydroxyboranyl)phenyl]propanoic acid
Synonyms
4-Borono-D-phenylalanine
4-Borono-L-phenylalanine
L-4-Phenylalanineboronic acid
L-4-(2-Amino-2-carboxyethyl)benzeneboronic acid
4-Dihydroxyboryl-D-phenylalanine
4-Borono-D-phenylalanine
4-二羟基硼基-D-苯丙氨酸
4-硼-D-苯丙氨酸
CAS Number
76410-58-7
111821-49-9
MDL Number
MFCD01075172
MFCD02093061
Beilstein Number
9202597
PubChem SID
160973329
24885565
PubChem CID
2734317

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2734317 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

Physical Property Safety Information Product Information Bioassay(PubChem)
Optical Rotation
[α]/D +6.0±1.0°, c = 0.5 in 2% HCl expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Store Cold expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥97.0% (HPLC) expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C9H12BNO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 68047 external link
Packaging
250 mg in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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