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25137-00-2 molecular structure
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(3R)-piperidine-3-carboxylic acid

ChemBase ID: 92382
Molecular Formular: C6H11NO2
Molecular Mass: 129.15704
Monoisotopic Mass: 129.0789786
SMILES and InChIs

SMILES:
N1C[C@@H](CCC1)C(=O)O
Canonical SMILES:
OC(=O)[C@@H]1CCCNC1
InChI:
InChI=1S/C6H11NO2/c8-6(9)5-2-1-3-7-4-5/h5,7H,1-4H2,(H,8,9)/t5-/m1/s1
InChIKey:
XJLSEXAGTJCILF-RXMQYKEDSA-N

Cite this record

CBID:92382 http://www.chembase.cn/molecule-92382.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R)-piperidine-3-carboxylic acid
IUPAC Traditional name
(-)-nipecotic acid
Synonyms
(R)-Piperidine-3-carboxylic acid
(R)-(-)-Piperidine-3-carboxylic acid
D-Nip-OH
D-Nipecotic acid
(R)-(-)-Nipecotic acid
(R)-(-)-3-Piperidinecarboxylic acid
(S)-(+)-Nipecotic acid
(3S)-(+)-Piperidine-3-carboxylic acid
(R)-(-)-甲酸哌啶
(R)-(-)-3-哌啶甲酸
CAS Number
25137-00-2
59045-82-8
MDL Number
MFCD01630787
MFCD01630807
PubChem SID
24884153
162079080
PubChem CID
1796510

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7939725  H Acceptors
H Donor LogD (pH = 5.5) -2.442196 
LogD (pH = 7.4) -2.435833  Log P -2.4356241 
Molar Refractivity 32.9213 cm3 Polarizability 13.120767 Å3
Polar Surface Area 49.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
250-255°C expand Show data source
251-255 °C expand Show data source
Optical Rotation
[α]22/D -5°, c = 1 in H2O expand Show data source
-5 (c=1 in water) expand Show data source
Storage Warning
Irritant expand Show data source
RTECS
TM6125390 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Gene Information
human ... SLC6A1(6529), SLC6A11(6538), SLC6A12(6539)mouse ... Slc6a1(232333)rat ... Slc6a1(79212), Slc6a12(50676) expand Show data source
Purity
95+% expand Show data source
96+% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C6H11NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 656356 external link
Packaging
1, 10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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