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13395-35-2 molecular structure
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5-[(3aS,4S,6aR)-2-imino-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanoic acid

ChemBase ID: 155436
Molecular Formular: C10H17N3O2S
Molecular Mass: 243.32588
Monoisotopic Mass: 243.1041478
SMILES and InChIs

SMILES:
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=N)N2
Canonical SMILES:
OC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=N)N2
InChI:
InChI=1S/C10H17N3O2S/c11-10-12-6-5-16-7(9(6)13-10)3-1-2-4-8(14)15/h6-7,9H,1-5H2,(H,14,15)(H3,11,12,13)/t6-,7-,9-/m0/s1
InChIKey:
WWVANQJRLPIHNS-ZKWXMUAHSA-N

Cite this record

CBID:155436 http://www.chembase.cn/molecule-155436.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[(3aS,4S,6aR)-2-imino-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanoic acid
IUPAC Traditional name
5-[(3aS,4S,6aR)-2-imino-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanoic acid
Synonyms
Guanidinobiotin
Hexahydro-2-imino-1H-thieno[3,4-d]imidazole-4-pentanoic acid
2-Iminobiotin
CAS Number
13395-35-2
MDL Number
MFCD00066150
Beilstein Number
18952
PubChem SID
162249574
24896060
PubChem CID
128878

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 128878 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.434023  H Acceptors
H Donor LogD (pH = 5.5) -1.1201495 
LogD (pH = 7.4) -1.0910712  Log P -1.0909053 
Molar Refractivity 72.5229 cm3 Polarizability 24.32561 Å3
Polar Surface Area 85.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
1 M HCl: soluble50 mg/mL, clear, colorless expand Show data source
MSDS Link
Download expand Show data source
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
Storage Temperature
2-8°C expand Show data source
Purity
≥98% (TLC) expand Show data source
≥98.0% (TLC) expand Show data source
Empirical Formula (Hill Notation)
C10H17N3O2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 56774 external link
Other Notes
Inhibitor of nitric oxide synthases1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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