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

ChemBase ID: 90397
Molecular Formular: C9H12BNO4
Molecular Mass: 209.00688
Monoisotopic Mass: 209.08593827
SMILES and InChIs

SMILES:
B(c1ccc(cc1)CC(C(=O)O)N)(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:90397 http://www.chembase.cn/molecule-90397.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
DL-4-Phenylalanineboronic
4-(2-Amino-2-carboxyethyl)benzeneboronic acid
4-Dihydroxyboryl-DL-phenylalanine
4-Borono-DL-phenylalanine
4-二羟基硼基-DL-苯丙氨酸
4-硼-DL-苯丙氨酸
CAS Number
90580-64-6
MDL Number
MFCD01863704
Beilstein Number
3141428
PubChem SID
24854995
24873650
162077210
PubChem CID
53503

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
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

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
270 °C (dec.)(lit.) expand Show data source
270°C expand Show data source
Storage Warning
Irritant/Store Cold 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
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥97.0% (HPLC) expand Show data source
95% expand Show data source
Grade
purum expand Show data source
Linear Formula
(HO)2BC6H4CH2CH(NH2)CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 512680 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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