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102601-28-5 molecular structure
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bis(2-(1-methylcarbamimidamido)acetic acid); sulfuric acid

ChemBase ID: 153365
Molecular Formular: C8H20N6O8S
Molecular Mass: 360.3448
Monoisotopic Mass: 360.10633263
SMILES and InChIs

SMILES:
CN(CC(=O)O)C(=N)N.CN(CC(=O)O)C(=N)N.OS(=O)(=O)O
Canonical SMILES:
OS(=O)(=O)O.OC(=O)CN(C(=N)N)C.OC(=O)CN(C(=N)N)C
InChI:
InChI=1S/2C4H9N3O2.H2O4S/c2*1-7(4(5)6)2-3(8)9;1-5(2,3)4/h2*2H2,1H3,(H3,5,6)(H,8,9);(H2,1,2,3,4)
InChIKey:
NFWOMGOXOHCLNA-UHFFFAOYSA-N

Cite this record

CBID:153365 http://www.chembase.cn/molecule-153365.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bis(2-(1-methylcarbamimidamido)acetic acid); sulfuric acid
IUPAC Traditional name
bis(creatine); sulfuric acid
Synonyms
N-Amidinosarcosine
(α-Methylguanido)acetic acid
Creatine hemisulfate salt
α-甲胍乙酸
肌酸 半硫酸盐
CAS Number
102601-28-5
MDL Number
MFCD00058329
PubChem SID
162247504
PubChem CID
71311653

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 71311653 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.501029  H Acceptors
H Donor LogD (pH = 5.5) -2.8677905 
LogD (pH = 7.4) -2.8642461  Log P -2.864224 
Molar Refractivity 42.0127 cm3 Polarizability 11.747328 Å3
Polar Surface Area 90.41 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
Linear Formula
C4H9N3O2 · 1/2 H2SO4 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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