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54-96-6 molecular structure
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pyridine-3,4-diamine

ChemBase ID: 13733
Molecular Formular: C5H7N3
Molecular Mass: 109.12918
Monoisotopic Mass: 109.06399724
SMILES and InChIs

SMILES:
c1cncc(c1N)N
Canonical SMILES:
Nc1cnccc1N
InChI:
InChI=1S/C5H7N3/c6-4-1-2-8-3-5(4)7/h1-3H,7H2,(H2,6,8)
InChIKey:
OYTKINVCDFNREN-UHFFFAOYSA-N

Cite this record

CBID:13733 http://www.chembase.cn/molecule-13733.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pyridine-3,4-diamine
IUPAC Traditional name
3,4-diaminopyridine
Synonyms
Pyridine-3,4-diamine
pyridine-3,4-diamine
3,4-Diaminopyridine
3,4-Diaminopyridine
Diamino-3,4-Pyridine
3,4-Pyridinediamine
3,4-二氨基吡啶
CAS Number
54-96-6
EC Number
200-220-9
MDL Number
MFCD00006401
Beilstein Number
110232
Merck Index
142986
PubChem SID
160977040
24894084
24860119
PubChem CID
5918
ATC CODE
N07XX05
CHEMBL
354077
Chemspider ID
5705
Unique Ingredient Identifier
RU4S6E2G0J
Wikipedia Title
3,4-Diaminopyridine

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.8869183  LogD (pH = 7.4) -1.8383725 
Log P -0.90227854  Molar Refractivity 33.3019 cm3
Polarizability 11.705648 Å3 Polar Surface Area 64.93 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
216-218 °C expand Show data source
216-218 °C(lit.) expand Show data source
217-219°C expand Show data source
217-220°C expand Show data source
218°C expand Show data source
218-220°C expand Show data source
Flash Point
240°C(464°F) expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
Storage Warning
IRRITANT, TOXIC expand Show data source
Very Toxic expand Show data source
RTECS
US7600000 expand Show data source
European Hazard Symbols
Highly toxic Highly toxic (T+) expand Show data source
Irritant Irritant (Xi) 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
2 expand Show data source
II expand Show data source
III expand Show data source
Australian Hazchem
2X expand Show data source
Risk Statements
21-25-26-36 expand Show data source
25-26-36/37/38 expand Show data source
R:36/37/38 expand Show data source
Safety Statements
26-28-36/37/39-45 expand Show data source
26-28-36/37-45 expand Show data source
S:20-25-26-37/39 expand Show data source
EU Classification
T2 expand Show data source
EU Hazard Identification Number
6.1B expand Show data source
Emergency Response Guidebook(ERG) Number
154 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H300 + H330-H311-H315-H319-H335 expand Show data source
H300-H330-H312-H319 expand Show data source
GHS Precautionary statements
P260-P264-P280-P284-P301 + P310-P305 + P351 + P338 expand Show data source
P280H-P304+P340-P305+P351+P338-P320-P302+P352-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2811 6.1/PG 2 expand Show data source
Admin Routes
Oral expand Show data source
Bioavailability
30%, expand Show data source
Legal Status
Phase III expand Show data source
Purity
≥98.0% (TLC) expand Show data source
≥99.0% (NT) expand Show data source
97% expand Show data source
98% expand Show data source
98+% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Empirical Formula (Hill Notation)
C5H7N3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05220508 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - D7148 external link
包装
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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