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5691/9/8 molecular structure
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rel-(1R,2S)-2-(aminomethyl)cyclohexan-1-ol

ChemBase ID: 811380
Molecular Formular: C7H15NO
Molecular Mass: 129.2001
Monoisotopic Mass: 129.11536411
SMILES and InChIs

SMILES:
[C@@H]1([C@@H](CCCC1)CN)O
Canonical SMILES:
NC[C@@H]1CCCC[C@H]1O
InChI:
InChI=1S/C7H15NO/c8-5-6-3-1-2-4-7(6)9/h6-7,9H,1-5,8H2/t6-,7+/m0/s1
InChIKey:
JGKFBZBVCAWDFD-NKWVEPMBSA-N

Cite this record

CBID:811380 http://www.chembase.cn/molecule-811380.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
rel-(1R,2S)-2-(aminomethyl)cyclohexan-1-ol
IUPAC Traditional name
rel-(1R,2S)-2-(aminomethyl)cyclohexan-1-ol
Synonyms
TRANS-2-AMINOMETHYL-1-CYCLOHEXANOL
CAS Number
5691/9/8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O30715 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O30715 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.911963  H Acceptors
H Donor LogD (pH = 5.5) -2.8687353 
LogD (pH = 7.4) -2.2021346  Log P 0.1436626 
Molar Refractivity 37.2345 cm3 Polarizability 15.038956 Å3
Polar Surface Area 46.25 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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