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110013-19-9 molecular structure
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[(3S)-pyrrolidin-3-yl]methanol

ChemBase ID: 799439
Molecular Formular: C5H11NO
Molecular Mass: 101.14694
Monoisotopic Mass: 101.08406398
SMILES and InChIs

SMILES:
C(O)[C@@H]1CNCC1
Canonical SMILES:
OC[C@@H]1CNCC1
InChI:
InChI=1S/C5H11NO/c7-4-5-1-2-6-3-5/h5-7H,1-4H2/t5-/m0/s1
InChIKey:
QOTUIIJRVXKSJU-YFKPBYRVSA-N

Cite this record

CBID:799439 http://www.chembase.cn/molecule-799439.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(3S)-pyrrolidin-3-yl]methanol
IUPAC Traditional name
(3S)-pyrrolidin-3-ylmethanol
Synonyms
(S)-Pyrrolidin-3-ylmethanol
CAS Number
110013-19-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O14025 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O14025 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.429756  H Acceptors
H Donor LogD (pH = 5.5) -4.05618 
LogD (pH = 7.4) -3.8651216  Log P -0.81723005 
Molar Refractivity 28.5359 cm3 Polarizability 11.356206 Å3
Polar Surface Area 32.26 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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