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40469-87-2 molecular structure
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3-amino-4-methylhexanoic acid

ChemBase ID: 42432
Molecular Formular: C7H15NO2
Molecular Mass: 145.1995
Monoisotopic Mass: 145.11027873
SMILES and InChIs

SMILES:
C(C(=O)O)C(N)C(CC)C
Canonical SMILES:
CC(C(CC(=O)O)N)CC
InChI:
InChI=1S/C7H15NO2/c1-3-5(2)6(8)4-7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)
InChIKey:
JHEDYGILOIBOTL-UHFFFAOYSA-N

Cite this record

CBID:42432 http://www.chembase.cn/molecule-42432.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-4-methylhexanoic acid
IUPAC Traditional name
3-amino-4-methylhexanoic acid
Synonyms
3-Amino-4-methylhexanoic acid
CAS Number
40469-87-2
MDL Number
MFCD03305808
PubChem SID
162047195
PubChem CID
2764414

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2764414 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.447566  H Acceptors
H Donor LogD (pH = 5.5) -1.4546956 
LogD (pH = 7.4) -1.4249573  Log P -1.4254417 
Molar Refractivity 38.7182 cm3 Polarizability 15.66981 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
190 - 192 °C expand Show data source
190-192°C 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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