UCSF

ZINC00001799

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 8 Yes

Popular Name: 3-Pyridinemethanol 3-Pyridinemethanol

Find On: PubMed — Wikipedia — Google

CAS Numbers: 100-55-0 , 258854-74-9 , 4606-65-9 , 6164-87-0, 100-55-0 [nico , [100-55-0]

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.04 0.03 -6.16 1 2 0 33 109.128 1 ↓
Lo Low (pH 4.5-6) 0.04 0.5 -31.55 2 2 1 34 110.136 1 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 7 Acros Organics
Melting_Point 8 to -6? Alfa-Aesar
Melting_Point 8 to -6° Alfa-Aesar
BP 145 / 20 TCI
Boiling_Point 154?/28mm Alfa-Aesar
Boiling_Point 154°/28mm Alfa-Aesar
BP [°C] 259 Acros Organics
ALOGPS_SOLUBILITY 3.12e+02 g/l DrugBank-experimental
Purity 95% Fluorochem
PUBCHEM_PATENT_ID EP0254534A2; US4287351; US4348393; US4435415; US4526786; US4886813; US5614533; US5703092; US5807870 IBM Patent Data
H phrase H319: Causes serious eye irritation Acros Organics
H phrase H319: Causes serious eye irritation; H302: Harmful if swallowed; H315: Causes skin irritation; H335: May cause respiratory irritation Acros Organics
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : Sigma Chemical Company; NCC_SUPPLIER_STRUCTURE_ID : P66807 NIH Clinical Collection via PubChem
melting_point Oil KeyOrganics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray Acros Organics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye Acros Organics
R phrase R22: Harmful if swallowed. Acros Organics
R phrase R22: Harmful if swallowed.; R36/37/38: Irritating to eyes, respiratory system and skin. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S37/39: Wear suitable gloves and eye/face protection. Acros Organics
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: Sigma Chemical Company; SUPPLIER_STRUCTURE_ID: P66807 NIH Clinical Collection via PubChem
Therapy vasodilator SMDC MicroSource
Hazard XN: Harmful Acros Organics

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Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.