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910443-88-8 molecular structure
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3-amino-2-[(2-hydroxyphenyl)methyl]propanoic acid

ChemBase ID: 809869
Molecular Formular: C10H13NO3
Molecular Mass: 195.21512
Monoisotopic Mass: 195.08954328
SMILES and InChIs

SMILES:
C(=O)(C(Cc1c(cccc1)O)CN)O
Canonical SMILES:
NCC(C(=O)O)Cc1ccccc1O
InChI:
InChI=1S/C10H13NO3/c11-6-8(10(13)14)5-7-3-1-2-4-9(7)12/h1-4,8,12H,5-6,11H2,(H,13,14)
InChIKey:
DHFUBHAYIQKANW-UHFFFAOYSA-N

Cite this record

CBID:809869 http://www.chembase.cn/molecule-809869.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-2-[(2-hydroxyphenyl)methyl]propanoic acid
IUPAC Traditional name
3-amino-2-[(2-hydroxyphenyl)methyl]propanoic acid
Synonyms
2-AMINOMETHYL-3-(2-HYDROXY-PHENYL)-PROPIONIC ACID
CAS Number
910443-88-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O28165 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O28165 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.661278  H Acceptors
H Donor LogD (pH = 5.5) -1.3604356 
LogD (pH = 7.4) -1.3605658  Log P -1.3570455 
Molar Refractivity 51.9542 cm3 Polarizability 20.347242 Å3
Polar Surface Area 83.55 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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