Basic information
- Standard SMILES
NCc1cccnc1- InChIKey
HDOUGSFASVGDCS-UHFFFAOYSA-N- Molecular formula
- C6H8N2
- Average molar mass
- 108.14 g/mol
- Monoisotopic mass
- 108.06874826
Overview
Picolamine is a small molecule drug. Picolamine has a monoisotopic molecular weight of 108.07 Da.
Names & identifiers
- Preferred name
- 3-Pyridinemethanamine
- IUPAC
- pyridin-3-ylmethanamine
- English name
- 3-(Aminomethyl)pyridine
- Molecular formula
- C6H8N2
- Molecular weight
- 108.14
Names & synonyms
3-(Aminomethyl)pyridine3731-52-0Picolamine3-PyridinemethanaminePicolaminaPyridine, 3-(aminomethyl)-PicolaminumDTXSID2044424NSC-5970631LA41942JDTXCID00244243-picolamine
Show more names
3AMPYNSC 59706Picolamin-Aminomethylm-PicolylamineAKOS BBS-000036793-Picolylamine>
RefChem:174159223-091-0pyridin-3-ylmethanamine3-Picolylamine3-Aminomethylpyridine3-Pyridylmethylamine1-(Pyridin-3-yl)methanamine3-pyridylmethanamine
Database identifiers
- CAS
3731-52-0- PubChem CID
- 31018
- DTXSID
DTXSID2044424- ChEMBL
CHEMBL1988272- UNII
- 31LA41942J
- EC Number
- 223-091-0
- Nikkaji
- J8.222H
Properties
Computed structural properties
- XLogP
- -0.3
- Topological polar surface area
- 38.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 63.5
Experimental & physicochemical properties
LogP-0.1
Collision Cross Section119.6 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID2044424]
Physicochemical properties
- Melting point
- 21 °C · −21 °C(lit.)
- Boiling point
- 73 · 73-74 °C1 mm Hg(lit.)
- Density
- 1.062 g/mL · 1.062 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.551(lit.)
- Flash point
- 213 °F · 213 °F
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- soluble in Chloroform, Ethyl Acetate, Methanol
- pka
- 8.34 · 8.34±0.29(Predicted)
- form
- clear liquid
- color
- Colorless to Light yellow
- PH
- 11 · 11-12 (100g/l, H2O, 20℃)
- Water Solubility
- FREELY SOLUBLE
- Sensitive
- Air Sensitive
- BRN
- 108056 · 108056
- Henry's Law Constant
- 4.3 · 4.3×102 mol/(m3Pa) at 25℃, Du et al. (2017)
- InChI
- 1S/C6H8N2/c7-4-6-2-1-3-8-5-6/h1-3,5H,4,7H2
- InChIKey
- HDOUGSFASVGDCS-UHFFFAOYSA-N
- SMILES
- NCc1cccnc1
- CAS DataBase Reference
- 3731 · 3731-52-0(CAS DataBase Reference)
- FDA UNII
- 31 LA41942J · 31LA41942J
- NIST Chemistry Reference
- Picolamine(3731-52-0)
- EPA Substance Registry System
- 3 · 3-Pyridinemethanamine (3731-52-0)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
- 290 · H290-H314
- Precautionary statements
- 234 · P234-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- Hazard Codes
- C,Xi
- Risk Statements
- 34 · 34-37-36/37/38
- Safety Statements
- 26 · 26-36/37/39-45-25-36
- RIDADR
- 2735 · UN 2735 8/PG 2
- WGK Germany
- 3 · 3
- Hazard Note
- Irritant
- TSCA
- TSCA listed
- HazardClass
- 8 · 8
- PackingGroup
- III
- HS Code
- 29333999 · 29333999
- Storage Class
- 8 A · 8A - Combustible corrosive hazardous materials
- Hazard Classifications
- 1 Met · Eye Dam. 1Met. Corr. 1Skin Corr. 1B
- REACH Registrations
- Active
- Limited Quantities
- 1 L · 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Safety & regulation
GHS classification
GHS Classification
Danger
H290 (16%): May be corrosive to metals [Warning Corrosive to Metals]
P234, P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P390, P405, P406, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 94 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Status: Active Update: 10-05-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/32311
3-(Aminomethyl) pyridine: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesMet. Corr. 1 (16%)
Toxicology
Drug Induced Liver Injury
Drug-Induced Liver Injury Severity and Toxicity (DILIst)
Picolamine
DILI Positive
DOI:10.1016/j.drudis.2019.09.022
Safety data
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 2735 8/PG 2
- hs_code
- 29333999
- risk_code
- 34-37-36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- C,Xi
- hazard_note
- Irritant
- safety_code
- 26-36/37/39-45-25-36
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- III
- Hazard statements
- H290-H314
- Limited Quantities
- 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
- REACH Registrations
- Active
- Hazard Classifications
- Eye Dam. 1Met. Corr. 1Skin Corr. 1B
- Precautionary statements
- P234-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363
Chemistry & industry
Uses & manufacturing
General Manufacturing Information3-Pyridinemethanamine: ACTIVE
Applications
UsesIt finds its application as a rubefacient.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
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