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69501-56-0 molecular structure
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(2R)-2-amino-2-(4-methylphenyl)acetic acid

ChemBase ID: 809022
Molecular Formular: C9H11NO2
Molecular Mass: 165.18914
Monoisotopic Mass: 165.0789786
SMILES and InChIs

SMILES:
[C@H](C(=O)O)(c1ccc(cc1)C)N
Canonical SMILES:
N[C@H](c1ccc(cc1)C)C(=O)O
InChI:
InChI=1S/C9H11NO2/c1-6-2-4-7(5-3-6)8(10)9(11)12/h2-5,8H,10H2,1H3,(H,11,12)/t8-/m1/s1
InChIKey:
RZRRCPHBUKHOEY-MRVPVSSYSA-N

Cite this record

CBID:809022 http://www.chembase.cn/molecule-809022.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-amino-2-(4-methylphenyl)acetic acid
IUPAC Traditional name
(R)-amino(4-methylphenyl)acetic acid
Synonyms
(2R)-2-AMINO-2-(4-METHYLPHENYL)ACETIC ACID
CAS Number
69501-56-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O27313 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O27313 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.3615022  H Acceptors
H Donor LogD (pH = 5.5) -0.95828325 
LogD (pH = 7.4) -0.9711429  Log P -0.95847154 
Molar Refractivity 45.4025 cm3 Polarizability 17.806835 Å3
Polar Surface Area 63.32 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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