UCSF

ZINC00158741

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 5th, 2005 12 Yes

Popular Name: Indole-3-carboxylic acid Indole-3-carboxylic acid

Find On: PubMed — Wikipedia — Google

CAS Numbers: 000771-50-6 , 711-50-6 , 771-50-6 , [771-50-6]

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) 1.66 4.13 -57.09 1 3 -1 56 160.152 1 ↓

Vendor Notes

Note Type Comments Provided By
MP 16 - 18 Enamine Building Blocks
Mp [°C] 200 - 203 Acros Organics
MP 206° Matrix Scientific
MP 232 - 234 Enamine Building Blocks
MP 232...234 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 98% Matrix Scientific
Melting_Point ca 239? dec. Alfa-Aesar
Melting_Point ca 239° dec. Alfa-Aesar
MP ca 239°(dec) Matrix Scientific
MP ca 239°(dec.) Fluorochem
PUBCHEM_PATENT_ID EP1028942A2; WO1999024460A2 IBM Patent Data
Patent Database Links GB2208862; US2005288356; US2007203176; US2007203219; WO2005026129 ChEBI
H phrase H319: Causes serious eye irritation Acros Organics
H phrase H319: Causes serious eye irritation; H315: Causes skin irritation; H335: May cause respiratory irritation; H312: Harmful in contact with skin; H302: Harmful if swallowed Acros Organics
Warnings IRRITANT Matrix Scientific
Warnings Irritant/Store in Freezer Matrix Scientific
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection Acros Organics
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection; P302 + P352: IF ON SKIN: Wash with plenty of soap and water; P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/p Acros Organics
R phrase R21/22: Harmful in contact with skin and if swallowed. Acros Organics
R phrase R21/22: Harmful in contact with skin and 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.; S36/37/39: Wear suitable protective clothing, gloves and eye/face protection. Acros Organics
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.