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323586-38-5 molecular structure
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2-(benzylamino)-2-cyclopropylacetic acid

ChemBase ID: 285002
Molecular Formular: C12H15NO2
Molecular Mass: 205.253
Monoisotopic Mass: 205.11027873
SMILES and InChIs

SMILES:
C1(C(NCc2ccccc2)C(=O)O)CC1
Canonical SMILES:
OC(=O)C(C1CC1)NCc1ccccc1
InChI:
InChI=1S/C12H15NO2/c14-12(15)11(10-6-7-10)13-8-9-4-2-1-3-5-9/h1-5,10-11,13H,6-8H2,(H,14,15)
InChIKey:
NXJFQNBUMIJRNF-UHFFFAOYSA-N

Cite this record

CBID:285002 http://www.chembase.cn/molecule-285002.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(benzylamino)-2-cyclopropylacetic acid
IUPAC Traditional name
(benzylamino)(cyclopropyl)acetic acid
Synonyms
2-(benzylamino)-2-cyclopropylacetic acid
CAS Number
323586-38-5
MDL Number
MFCD13190411
PubChem SID
180670533
PubChem CID
56828508

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 56828508 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.0444365  H Acceptors
H Donor LogD (pH = 5.5) -0.46919408 
LogD (pH = 7.4) -0.46997228  Log P -0.46913266 
Molar Refractivity 57.0779 cm3 Polarizability 22.680578 Å3
Polar Surface Area 49.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
228 - 230°C expand Show data source
Hydrophobicity(logP)
-1.056 expand Show data source
Purity
95% expand Show data source
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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