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720662-28-2 molecular structure
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(3S)-3-amino-3-(2-methoxyphenyl)propanoic acid

ChemBase ID: 812796
Molecular Formular: C10H13NO3
Molecular Mass: 195.21512
Monoisotopic Mass: 195.08954328
SMILES and InChIs

SMILES:
C(=O)(C[C@@H](c1c(cccc1)OC)N)O
Canonical SMILES:
COc1ccccc1[C@H](CC(=O)O)N
InChI:
InChI=1S/C10H13NO3/c1-14-9-5-3-2-4-7(9)8(11)6-10(12)13/h2-5,8H,6,11H2,1H3,(H,12,13)/t8-/m0/s1
InChIKey:
UAZGIQATDPCZHH-QMMMGPOBSA-N

Cite this record

CBID:812796 http://www.chembase.cn/molecule-812796.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-3-amino-3-(2-methoxyphenyl)propanoic acid
IUPAC Traditional name
(3S)-3-amino-3-(2-methoxyphenyl)propanoic acid
Synonyms
(S)-3-AMINO-3-(2-METHOXY-PHENYL)-PROPIONIC ACID
CAS Number
720662-28-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O33482 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O33482 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.660821  H Acceptors
H Donor LogD (pH = 5.5) -1.5513659 
LogD (pH = 7.4) -1.5510136  Log P -1.5479656 
Molar Refractivity 51.4488 cm3 Polarizability 20.414846 Å3
Polar Surface Area 72.55 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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