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73-24-5 molecular structure
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7H-purin-6-amine

ChemBase ID: 58
Molecular Formular: C5H5N5
Molecular Mass: 135.1267
Monoisotopic Mass: 135.05449519
SMILES and InChIs

SMILES:
[nH]1c2c(nc1)ncnc2N
Canonical SMILES:
Nc1ncnc2c1[nH]cn2
InChI:
InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
InChIKey:
GFFGJBXGBJISGV-UHFFFAOYSA-N

Cite this record

CBID:58 http://www.chembase.cn/molecule-58.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7H-purin-6-amine
9H-purin-6-amine
IUPAC Traditional name
adenine
vitamin B4
Brand Name
Pedatisectine B
Leuco-4
Synonyms
6-Aminopurine
Vitamin B4
1H-Purin-6-amine
Adeninimine
Adenin
Adenine
7H-Purin-6-amine
9H-Purin-6-amine
Adenine
1,6-Dihydro-6-iminopurine
3,6-Dihydro-6-iminopurine
3H-Purin-6-amine
6-Amino-1H-purine
6-Amino-3H-purine
6-Amino-9H-purine
7H-Purin-6-amine
9H-Adenine
Leuco-4
NSC 14666
Pedatisectine B
1H-Purin-6-aMine
Adenine
6-氨基嘌呤
维生素 B4
腺嘌呤
CAS Number
73-24-5
EC Number
200-796-1
MDL Number
MFCD00041790
Beilstein Number
5777
Merck Index
14152
PubChem SID
24891010
160963521
24891349
46507319
24890691
PubChem CID
190
CHEBI ID
16708
CHEMBL
226345
Chemspider ID
185
DrugBank ID
DB00173
KEGG ID
D00034
Unique Ingredient Identifier
JAC85A2161
Wikipedia Title
Adenine

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 10.293441  H Acceptors
H Donor LogD (pH = 5.5) -0.7908963 
LogD (pH = 7.4) -0.57753056  Log P -0.57347023 
Molar Refractivity 38.2195 cm3 Polarizability 13.361899 Å3
Polar Surface Area 80.48 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P -0.38  LOG S -1.07 
Solubility (Water) 1.15e+01 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
1.03 mg/mL at 25 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)] expand Show data source
DMSO expand Show data source
Apperance
Off-White Solid expand Show data source
white, crystalline expand Show data source
Melting Point
>300°C expand Show data source
>360 °C(lit.) expand Show data source
>360°C dec. expand Show data source
360–365 °C (decomposes) expand Show data source
Density
1.6 g/cm3 (calculated) expand Show data source
Hydrophobicity(logP)
-0.3 expand Show data source
pKa
4.15 (secondary), 9.80 (primary) expand Show data source
Storage Condition
-20°C expand Show data source
Refrigerator expand Show data source
Storage Warning
IRRITANT expand Show data source
RTECS
AU6125000 expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
2811 expand Show data source
UN2811 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
22 expand Show data source
Safety Statements
26-36 expand Show data source
36 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301 expand Show data source
H302 expand Show data source
GHS Precautionary statements
P264-P270-P301+P312-P330-P501A expand Show data source
P301 + P310 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Target
Antimetabolites expand Show data source
Gene Information
human ... AKT1(207), GSK3B(2932), LCK(3932), MAP3K1(4214), MAPK14(1432), MAPK8(5599), MAPK9(5601), MAPKAPK2(9261), PRKACA(5566), PRKCA(5578), RAF1(5894), ROCK2(9475)mouse ... Mapk1(26413)rat ... Camk2a(25400), Mapk10(25272) expand Show data source
Purity
≥99% expand Show data source
≥99.0% (HPLC) expand Show data source
97% expand Show data source
99% expand Show data source
Salt Data
Free Base expand Show data source
Certificate of Analysis
Download expand Show data source
Suitability
plant cell culture tested expand Show data source
suitable for cell culture expand Show data source
Ignition Residue
≤0.05% (as SO4) expand Show data source
Cation Traces
Ca: ≤10 mg/kg expand Show data source
Cd: ≤5 mg/kg expand Show data source
Co: ≤5 mg/kg expand Show data source
Cr: ≤5 mg/kg expand Show data source
Cu: ≤5 mg/kg expand Show data source
Fe: ≤5 mg/kg expand Show data source