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15099-85-1 molecular structure
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3-amino-4-phenylbutanoic acid

ChemBase ID: 70477
Molecular Formular: C10H13NO2
Molecular Mass: 179.21572
Monoisotopic Mass: 179.09462866
SMILES and InChIs

SMILES:
C(=O)(CC(Cc1ccccc1)N)O
Canonical SMILES:
NC(Cc1ccccc1)CC(=O)O
InChI:
InChI=1S/C10H13NO2/c11-9(7-10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)
InChIKey:
OFVBLKINTLPEGH-UHFFFAOYSA-N

Cite this record

CBID:70477 http://www.chembase.cn/molecule-70477.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-4-phenylbutanoic acid
IUPAC Traditional name
3-amino-4-phenylbutanoic acid
Synonyms
3-Amino-4-phenylbutanoic acid
(±)-3-Amino-4-phenylbutyric acid
DL-β-Homophenylalanine
(±)-3-氨基-4-苯基丁酸
DL-高苯丙氨酸
CAS Number
15099-85-1
MDL Number
MFCD02090626
Beilstein Number
2938025
PubChem SID
24857023
162036193
PubChem CID
277936

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 277936 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1492352  H Acceptors
H Donor LogD (pH = 5.5) -1.1156572 
LogD (pH = 7.4) -1.1009502  Log P -1.1007895 
Molar Refractivity 49.7406 cm3 Polarizability 19.72792 Å3
Polar Surface Area 63.32 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
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98.0% (HPLC) expand Show data source
95+% expand Show data source
Empirical Formula (Hill Notation)
C10H13NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 28217 external link
Packaging
1 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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