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45434-02-4 molecular structure
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[1-(aminomethyl)cyclopropyl]methanol

ChemBase ID: 56252
Molecular Formular: C5H11NO
Molecular Mass: 101.14694
Monoisotopic Mass: 101.08406398
SMILES and InChIs

SMILES:
C1C(C1)(CN)CO
Canonical SMILES:
NCC1(CO)CC1
InChI:
InChI=1S/C5H11NO/c6-3-5(4-7)1-2-5/h7H,1-4,6H2
InChIKey:
KTBPXPGXDDKAGN-UHFFFAOYSA-N

Cite this record

CBID:56252 http://www.chembase.cn/molecule-56252.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[1-(aminomethyl)cyclopropyl]methanol
IUPAC Traditional name
[1-(aminomethyl)cyclopropyl]methanol
Synonyms
[1-(Aminomethyl)cyclopropyl]methanol
CAS Number
45434-02-4
MDL Number
MFCD09864388
PubChem SID
162061015
PubChem CID
22379495

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.072115  H Acceptors
H Donor LogD (pH = 5.5) -3.7397401 
LogD (pH = 7.4) -2.8356054  Log P -0.7476519 
Molar Refractivity 28.0336 cm3 Polarizability 11.356206 Å3
Polar Surface Area 46.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-0.523 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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