Home > Compound List > Compound details
13227-01-5 molecular structure
click picture or here to close

2-amino-2-(4-methylphenyl)acetic acid

ChemBase ID: 41876
Molecular Formular: C9H11NO2
Molecular Mass: 165.18914
Monoisotopic Mass: 165.0789786
SMILES and InChIs

SMILES:
C(=O)(C(c1ccc(cc1)C)N)O
Canonical SMILES:
NC(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)
InChIKey:
RZRRCPHBUKHOEY-UHFFFAOYSA-N

Cite this record

CBID:41876 http://www.chembase.cn/molecule-41876.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-2-(4-methylphenyl)acetic acid
IUPAC Traditional name
amino(4-methylphenyl)acetic acid
Synonyms
2-Amino-2-(4-methylphenyl)acetic acid
amino(4-methylphenyl)acetic acid
2-Amino-2-(p-tolyl)acetic acid
CAS Number
13227-01-5
MDL Number
MFCD00665357
PubChem SID
162046639
PubChem CID
5152152

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

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
256 - 257 °C expand Show data source
256-257°C expand Show data source
269 - 271°C expand Show data source
Partition Coefficient
-1.31273 expand Show data source
Hydrophobicity(logP)
-1.196 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
95% expand Show data source
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle