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3419-49-6 molecular structure
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(2R)-2-amino-2-methylbutanedioic acid hydrochloride

ChemBase ID: 160269
Molecular Formular: C5H10ClNO4
Molecular Mass: 183.5902
Monoisotopic Mass: 183.02983549
SMILES and InChIs

SMILES:
C([C@](N)(C)C(=O)O)C(=O)O.Cl
Canonical SMILES:
OC(=O)C[C@](C(=O)O)(N)C.Cl
InChI:
InChI=1S/C5H9NO4.ClH/c1-5(6,4(9)10)2-3(7)8;/h2,6H2,1H3,(H,7,8)(H,9,10);1H/t5-;/m1./s1
InChIKey:
HZBBMHAVUNSUND-NUBCRITNSA-N

Cite this record

CBID:160269 http://www.chembase.cn/molecule-160269.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-amino-2-methylbutanedioic acid hydrochloride
IUPAC Traditional name
(2R)-2-amino-2-methylbutanedioic acid hydrochloride
Synonyms
2-Methyl-4-phenylaniline Hydrochloride
4-Amino-3-methylbiphenyl Hydrochloride
4-Phenyl-2-methylaniline Hydrochloride
4-Amino-3-methylbiphenyl HydrochlorideSee A615000
CAS Number
3419-49-6
PubChem SID
162254404
PubChem CID
25177956

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC A615010 external link Add to cart
PubChem 25177956 external link
Data Source Data ID Price
TRC
A615010 external link Add to cart Please log in.
Data Source Data ID
PubChem 25177956 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.8359116  H Acceptors
H Donor LogD (pH = 5.5) -3.4865923 
LogD (pH = 7.4) -5.1760864  Log P -3.0756679 
Molar Refractivity 31.246 cm3 Polarizability 12.69048 Å3
Polar Surface Area 100.62 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
Light Brown Crystalline Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A615010 external link
Aromatic amine with carcinogenic and mutagenic properties.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • El-Bayoumy, K., and Hecht, S.S.: J. Labelled Comp. Radiopharm., 18, 973 (1981)
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PATENTS

PATENTS

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INTERNET

INTERNET

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