Basic information
- Standard SMILES
Cc1cc(N)n(-c2ccccc2)n1- InChIKey
FMKMKBLHMONXJM-UHFFFAOYSA-N- Molecular formula
- C10H11N3
- Average molar mass
- 173.21 g/mol
- Monoisotopic mass
- 173.09529735
Names & identifiers
- Preferred name
- 5-Amino-3-methyl-1-phenylpyrazole
- IUPAC
- 5-methyl-2-phenylpyrazol-3-amine
- English name
- 5-Amino-3-methyl-1-phenylpyrazole
- Molecular formula
- C10H11N3
- Molecular weight
- 173.21
Names & synonyms
1131-18-65-Amino-3-methyl-1-phenylpyrazole1H-Pyrazol-5-amine, 3-methyl-1-phenyl-X6087GEB2PRefChem:438920214-463-33-Methyl-1-phenyl-1H-pyrazol-5-amine1-Phenyl-3-methyl-5-aminopyrazole5-Methyl-2-phenyl-2H-pyrazol-3-ylamine5-methyl-2-phenylpyrazol-3-amineMFCD00020727Pyrazole, 5-amino-3-methyl-1-phenyl-
Show more names
3-methyl-1-phenyl-1h-pyrazol-5-amin-1-phenyLAKOS B0230095-Amino-3-methyLBUTTPARK 30\03-90TIMTEC-BB SBB003817ART-CHEM-BB B0230095-Amino-3-methyl-1-p5-AMINO-3-METHYL-PHENYLPYRAZOLE
DTXSID60445171-PHENYL-3-METHYL-5-AMINO PYRAZOLE1H-Pyrazole-5-amine, 3-methyl-1-phenyl-3-methyl-1-phenylpyrazole-5-ylamineF3095-47853-methyl-1-phenyl-1H-pyrazol-5-ylamine3-Methyl-1-phenylpyrazol-5-ylamineEINECS 214-463-3
Database identifiers
- CAS
1131-18-6- PubChem CID
- 70801
- DTXSID
DTXSID6044517- ChEMBL
CHEMBL1604278- UNII
- X6087GEB2P
- EC Number
- 214-463-3
- Nikkaji
- J40.200A
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 43.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 166
Experimental & physicochemical properties
LogP1.25
Collision Cross Section136.1 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID6044517]
Physicochemical properties
- Melting point
- 114 · 114-117 °C (lit.)
- Boiling point
- 333 °C · 333 °C
- Density
- 1.2894 · 1.2894 (rough estimate)
- vapor pressure
- 0.006 Pa · 0.006Pa at 25℃
- refractive index
- 1.625 · 1.6250 (estimate)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- pka
- 3.88 · 3.88±0.10(Predicted)
- form
- Solid
- color
- Yellow to pale brown
- Water Solubility
- 6.051 g/L · 6.051g/L at 25℃
- InChI
- InChI=1S/C10H11N3/c1-8-7-10(11)13(12-8)9-5-3-2-4-6-9/h2-7H,11H2,1H3
- InChIKey
- FMKMKBLHMONXJM-UHFFFAOYSA-N
- SMILES
- N1(C2=CC=CC=C2)C(N)=CC(C)=N1
- LogP
- 1.76 · 1.76
- CAS DataBase Reference
- 1131 · 1131-18-6(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 6087 GEB2P · X6087GEB2P
- NIST Chemistry Reference
- 1 H-Pyrazol-5-amine, · 1H-Pyrazol-5-amine, 3-methyl-1-phenyl-(1131-18-6)
- EPA Substance Registry System
- 1 H-Pyrazol-5-amine, · 1H-Pyrazol-5-amine, 3-methyl-1-phenyl- (1131-18-6)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi,Xn
- Risk Statements
- 36 · 36/37/38-20/21/22
- Safety Statements
- 26 · 26-36
- WGK Germany
- 3 · 3
- RTECS
- 4990000 · UQ4990000
- Hazard Note
- Harmful
- TSCA
- TSCA listed
- HazardClass
- IRRITANT
- HS Code
- 29331990 · 29331990
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Toxicity
- 50 · mouse,LD50,oral,1300mg/kg (1300mg/kg),BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)BEHAVIORAL: "HALLUCINATIONS, DISTORTED PERCEPTIONS",Personal Communication from LONZA Ltd., CH-4002, Basel, SwitzerlandVol. 03FEB1981,
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 3.3% (2 of 61) of reports.
Warning
H302 (19.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 61 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationStatus: Active Update: 17-01-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/19654
Hazard Classes and CategoriesAcute Tox. 4 (19.7%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- UQ4990000
- hs_code
- 29331990
- Toxicity
- mouse,LD50,oral,1300mg/kg (1300mg/kg),BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)BEHAVIORAL: "HALLUCINATIONS, DISTORTED PERCEPTIONS",Personal Communication from LONZA Ltd., CH-4002, Basel, SwitzerlandVol. 03FEB1981,
- risk_code
- 36/37/38-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- hazard_note
- Harmful
- safety_code
- 26-36
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- REACH Registrations
- Active
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1H-Pyrazol-5-amine, 3-methyl-1-phenyl-: ACTIVE
Applications
Uses3-methyl-1-phenyl-1H-pyrazol-5-amine is a useful research chemical.
Uses5-Amino-3-methyl-1-phenylpyrazole may be used to synthesize:substituted pyrazolespyrazolopyridine derivativespyrazolo[3,4,-b]pyridines
General Description5-Amino-3-methyl-1-phenylpyrazole is an aminopyrazole derivative. It reacts with 6-methyl-4-oxo-4H-[1]-benzopyran-3-carboxaldehyde to yield 5-(2-hydroxy-5-methylbenzoyl)-3-methyl-1-phenyl-1H-pyrazolo[3,4-b]pyridine and 2-methoxy-6-methyl-3-(3-methyl-1-phenylpyrazol-5-ylaminomethylene)chroman-4-one.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
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