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38969-40-3 molecular structure
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hydrate methyl (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate hydrochloride

ChemBase ID: 156501
Molecular Formular: C10H20ClNO4
Molecular Mass: 253.7231
Monoisotopic Mass: 253.10808581
SMILES and InChIs

SMILES:
CN1[C@H]2CC[C@@H]1[C@@H]([C@H](C2)O)C(=O)OC.O.Cl
Canonical SMILES:
COC(=O)[C@@H]1[C@@H](O)C[C@H]2N([C@@H]1CC2)C.O.Cl
InChI:
InChI=1S/C10H17NO3.ClH.H2O/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2;;/h6-9,12H,3-5H2,1-2H3;1H;1H2/t6-,7+,8-,9+;;/m0../s1
InChIKey:
ZMBAVVOBRBEIBM-UUOXAGJNSA-N

Cite this record

CBID:156501 http://www.chembase.cn/molecule-156501.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
hydrate methyl (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate hydrochloride
IUPAC Traditional name
methyl ecgonine hydrate hydrochloride
Synonyms
Ecgonine methyl ester hydrochloride hydrate
芽子碱甲酯 盐酸盐 水合物
CAS Number
38969-40-3
MDL Number
MFCD00167237
PubChem SID
162250639
24894611
PubChem CID
71312329

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
E5386 external link Add to cart Please log in.
Data Source Data ID
PubChem 71312329 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.59541  H Acceptors
H Donor LogD (pH = 5.5) -3.4322162 
LogD (pH = 7.4) -1.8564101  Log P -0.21319184 
Molar Refractivity 51.3384 cm3 Polarizability 20.633392 Å3
Polar Surface Area 49.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Drug Control
USDEA Schedule II; Home Office Schedule 2; stupéfiant; kontrollierte Droge in Deutschland; regulated under CDSA - not available from Sigma-Aldrich Canada expand Show data source
Empirical Formula (Hill Notation)
C10H17NO3 · HCl · H2O expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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