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1186647-76-6 molecular structure
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[(3S,4R)-4-(3-methylphenyl)pyrrolidin-3-yl]methanol

ChemBase ID: 800043
Molecular Formular: C12H17NO
Molecular Mass: 191.26948
Monoisotopic Mass: 191.13101417
SMILES and InChIs

SMILES:
C(O)[C@@H]1CNC[C@H]1c1cc(ccc1)C
Canonical SMILES:
OC[C@@H]1CNC[C@H]1c1cccc(c1)C
InChI:
InChI=1S/C12H17NO/c1-9-3-2-4-10(5-9)12-7-13-6-11(12)8-14/h2-5,11-14H,6-8H2,1H3/t11-,12-/m0/s1
InChIKey:
XXOFLUSHPQSGFW-RYUDHWBXSA-N

Cite this record

CBID:800043 http://www.chembase.cn/molecule-800043.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(3S,4R)-4-(3-methylphenyl)pyrrolidin-3-yl]methanol
IUPAC Traditional name
[(3S,4R)-4-(3-methylphenyl)pyrrolidin-3-yl]methanol
Synonyms
((3S,4R)-4-m-tolylpyrrolidin-3-yl)methanol
CAS Number
1186647-76-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O15431 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.4097185  H Acceptors
H Donor LogD (pH = 5.5) -2.0414364 
LogD (pH = 7.4) -1.7388322  Log P 1.1949681 
Molar Refractivity 58.1437 cm3 Polarizability 22.65148 Å3
Polar Surface Area 32.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
>97%ee expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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