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1049727-98-1 molecular structure
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tert-butyl N-[(piperidin-4-yl)methyl]carbamate hydrochloride

ChemBase ID: 812760
Molecular Formular: C11H23ClN2O2
Molecular Mass: 250.76552
Monoisotopic Mass: 250.14480567
SMILES and InChIs

SMILES:
Cl.C1(CCNCC1)CNC(=O)OC(C)(C)C
Canonical SMILES:
O=C(OC(C)(C)C)NCC1CCNCC1.Cl
InChI:
InChI=1S/C11H22N2O2.ClH/c1-11(2,3)15-10(14)13-8-9-4-6-12-7-5-9;/h9,12H,4-8H2,1-3H3,(H,13,14);1H
InChIKey:
YAFYUSHKQUUFGI-UHFFFAOYSA-N

Cite this record

CBID:812760 http://www.chembase.cn/molecule-812760.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-[(piperidin-4-yl)methyl]carbamate hydrochloride
IUPAC Traditional name
tert-butyl N-(piperidin-4-ylmethyl)carbamate hydrochloride
Synonyms
4-BOC-AMINOMETHYL PIPERIDINE-HCL
CAS Number
1049727-98-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O33439 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O33439 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.900089  H Acceptors
H Donor LogD (pH = 5.5) -2.2502685 
LogD (pH = 7.4) -1.5826173  Log P 0.97099745 
Molar Refractivity 59.7662 cm3 Polarizability 23.692034 Å3
Polar Surface Area 50.36 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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